(2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid

C225H290N17O56P — CID 159109933

IUPAC(2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)O.CCOC(=O)/C=C/C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.CCOC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COP(=O)(CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC.N[C@@H](Cc1ccccc1)C(=O)O.O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C29H36N2O6.C28H33N3O6.C26H32N2O6.C24H26N2O5.C22H30N2O6.C19H27NO5.C19H25NO5.C17H26NO6P.C17H23NO5.C15H21NO4.C9H11NO2/c1-29(2,3)37-28(35)30-23(19-21-11-6-4-7-12-21)25(32)16-17-26(33)31-18-10-15-24(31)27(34)36-20-22-13-8-5-9-14-22;1-28(2,3)37-27(36)31-22(15-18-9-5-4-6-10-18)24(32)13-14-25(33)30-23(26(34)35)16-19-17-29-21-12-8-7-11-20(19)21;1-26(2,3)34-25(33)28-20(16-18-10-6-4-7-11-18)22(29)14-15-23(30)27-21(24(31)32)17-19-12-8-5-9-13-19;27-21(13-14-22(28)26-15-7-12-20(26)24(30)31)19(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18;1-22(2,3)30-21(29)23-16(14-15-8-5-4-6-9-15)18(25)11-12-19(26)24-13-7-10-17(24)20(27)28;2*1-5-24-17(22)12-11-16(21)15(13-14-9-7-6-8-10-14)20-18(23)25-19(2,3)4;1-17(2,3)24-16(20)18-14(11-13-9-7-6-8-10-13)15(19)12-25(21,22-4)23-5;1-17(2,3)23-16(22)18-13(14(19)9-10-15(20)21)11-12-7-5-4-6-8-12;1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-9,11-14,23-24H,10,15-20H2,1-3H3,(H,30,35);4-12,17,22-23,29H,13-16H2,1-3H3,(H,30,33)(H,31,36)(H,34,35);4-13,20-21H,14-17H2,1-3H3,(H,27,30)(H,28,33)(H,31,32);1-6,8-11,19-20H,7,12-16H2,(H,25,29)(H,30,31);4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,23,29)(H,27,28);6-10,15H,5,11-13H2,1-4H3,(H,20,23);6-12,15H,5,13H2,1-4H3,(H,20,23);6-10,14H,11-12H2,1-5H3,(H,18,20);4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21);5-9,12H,10H2,1-4H3,(H,16,18);1-5,8H,6,10H2,(H,11,12)/b;;;;;;12-11+;;;;/t23-,24-;22-,23-;20-,21-;19-,20-;16-,17-;2*15-;14-;13-;12-;8-/m00000000000/s1
InChIKeyKEJAIQVDQWAHAU-XGWBTICESA-N
MW4159.83 g/mol
LogP30.77
Rot. Bonds86

About (2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid

(2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 159109933) has the molecular formula C225H290N17O56P and a molecular weight of 4159.83 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID159109933
Molecular FormulaC225H290N17O56P
Molecular Weight4159.83 g/mol
Exact Mass4157.01
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)O.CCOC(=O)/C=C/C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.CCOC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COP(=O)(CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC.N[C@@H](Cc1ccccc1)C(=O)O.O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C29H36N2O6.C28H33N3O6.C26H32N2O6.C24H26N2O5.C22H30N2O6.C19H27NO5.C19H25NO5.C17H26NO6P.C17H23NO5.C15H21NO4.C9H11NO2/c1-29(2,3)37-28(35)30-23(19-21-11-6-4-7-12-21)25(32)16-17-26(33)31-18-10-15-24(31)27(34)36-20-22-13-8-5-9-14-22;1-28(2,3)37-27(36)31-22(15-18-9-5-4-6-10-18)24(32)13-14-25(33)30-23(26(34)35)16-19-17-29-21-12-8-7-11-20(19)21;1-26(2,3)34-25(33)28-20(16-18-10-6-4-7-11-18)22(29)14-15-23(30)27-21(24(31)32)17-19-12-8-5-9-13-19;27-21(13-14-22(28)26-15-7-12-20(26)24(30)31)19(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18;1-22(2,3)30-21(29)23-16(14-15-8-5-4-6-9-15)18(25)11-12-19(26)24-13-7-10-17(24)20(27)28;2*1-5-24-17(22)12-11-16(21)15(13-14-9-7-6-8-10-14)20-18(23)25-19(2,3)4;1-17(2,3)24-16(20)18-14(11-13-9-7-6-8-10-13)15(19)12-25(21,22-4)23-5;1-17(2,3)23-16(22)18-13(14(19)9-10-15(20)21)11-12-7-5-4-6-8-12;1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-9,11-14,23-24H,10,15-20H2,1-3H3,(H,30,35);4-12,17,22-23,29H,13-16H2,1-3H3,(H,30,33)(H,31,36)(H,34,35);4-13,20-21H,14-17H2,1-3H3,(H,27,30)(H,28,33)(H,31,32);1-6,8-11,19-20H,7,12-16H2,(H,25,29)(H,30,31);4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,23,29)(H,27,28);6-10,15H,5,11-13H2,1-4H3,(H,20,23);6-12,15H,5,13H2,1-4H3,(H,20,23);6-10,14H,11-12H2,1-5H3,(H,18,20);4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21);5-9,12H,10H2,1-4H3,(H,16,18);1-5,8H,6,10H2,(H,11,12)/b;;;;;;12-11+;;;;/t23-,24-;22-,23-;20-,21-;19-,20-;16-,17-;2*15-;14-;13-;12-;8-/m00000000000/s1
InChIKeyKEJAIQVDQWAHAU-XGWBTICESA-N
XLogP30.77
TPSA1053.17 Ų
H-Bond Donors20
H-Bond Acceptors51
Rotatable Bonds86
Heavy Atoms299
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004159.83
LogP ≤ 530.77
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1051

Analyze (2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid (CID 159109933) is (2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)O.CCOC(=O)/C=C/C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.CCOC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COP(=O)(CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC.N[C@@H](Cc1ccccc1)C(=O)O.O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KEJAIQVDQWAHAU-XGWBTICESA-N. The full InChI is InChI=1S/C29H36N2O6.C28H33N3O6.C26H32N2O6.C24H26N2O5.C22H30N2O6.C19H27NO5.C19H25NO5.C17H26NO6P.C17H23NO5.C15H21NO4.C9H11NO2/c1-29(2,3)37-28(35)30-23(19-21-11-6-4-7-12-21)25(32)16-17-26(33)31-18-10-15-24(31)27(34)36-20-22-13-8-5-9-14-22;1-28(2,3)37-27(36)31-22(15-18-9-5-4-6-10-18)24(32)13-14-25(33)30-23(26(34)35)16-19-17-29-21-12-8-7-11-20(19)21;1-26(2,3)34-25(33)28-20(16-18-10-6-4-7-11-18)22(29)14-15-23(30)27-21(24(31)32)17-19-12-8-5-9-13-19;27-21(13-14-22(28)26-15-7-12-20(26)24(30)31)19(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18;1-22(2,3)30-21(29)23-16(14-15-8-5-4-6-9-15)18(25)11-12-19(26)24-13-7-10-17(24)20(27)28;2*1-5-24-17(22)12-11-16(21)15(13-14-9-7-6-8-10-14)20-18(23)25-19(2,3)4;1-17(2,3)24-16(20)18-14(11-13-9-7-6-8-10-13)15(19)12-25(21,22-4)23-5;1-17(2,3)23-16(22)18-13(14(19)9-10-15(20)21)11-12-7-5-4-6-8-12;1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-9,11-14,23-24H,10,15-20H2,1-3H3,(H,30,35);4-12,17,22-23,29H,13-16H2,1-3H3,(H,30,33)(H,31,36)(H,34,35);4-13,20-21H,14-17H2,1-3H3,(H,27,30)(H,28,33)(H,31,32);1-6,8-11,19-20H,7,12-16H2,(H,25,29)(H,30,31);4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,23,29)(H,27,28);6-10,15H,5,11-13H2,1-4H3,(H,20,23);6-12,15H,5,13H2,1-4H3,(H,20,23);6-10,14H,11-12H2,1-5H3,(H,18,20);4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21);5-9,12H,10H2,1-4H3,(H,16,18);1-5,8H,6,10H2,(H,11,12)/b;;;;;;12-11+;;;;/t23-,24-;22-,23-;20-,21-;19-,20-;16-,17-;2*15-;14-;13-;12-;8-/m00000000000/s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 4159.83 g/mol, XLogP of 30.77, 86 rotatable bonds, 20 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid;benzyl (2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylate;tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate;ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate;ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-2-enoate;(2S)-3-(1H-indol-3-yl)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoic acid;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoic acid;(2S)-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-3-phenylpropanoic acid;(2S)-1-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159109933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).