2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid

C156H193Cl6N17O39 — CID 161372067

IUPAC2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1coc(-c2cc(Cl)cc(Cl)c2)n1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1coc(CCC2CCCCC2)n1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1coc(Cc2cc(Cl)cc(Cl)c2)n1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1nc(-c2ccccc2)co1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1nc(Cc2cc(Cl)cc(Cl)c2)co1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1nc(Cc2ccccc2)co1)C(=O)O)C(=O)O.Cc1cc(C)cc(Cc2nc(C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)co2)c1.O=C(O)C(Cc1ccccc1)N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H23N3O4.C21H28N2O5.C20H32N2O5.2C19H22Cl2N2O5.C19H24N2O5.C18H20Cl2N2O5.C18H22N2O5/c26-21(27)19(11-16-7-3-1-4-8-16)24-20(22(28)29)12-18-13-23-15-25(18)14-17-9-5-2-6-10-17;1-12(2)5-17(20(24)25)23-18(21(26)27)10-16-11-28-19(22-16)9-15-7-13(3)6-14(4)8-15;1-13(2)10-16(19(23)24)22-17(20(25)26)11-15-12-27-18(21-15)9-8-14-6-4-3-5-7-14;1-10(2)3-15(18(24)25)23-16(19(26)27)8-14-9-28-17(22-14)6-11-4-12(20)7-13(21)5-11;1-10(2)3-15(18(24)25)23-16(19(26)27)8-17-22-14(9-28-17)6-11-4-12(20)7-13(21)5-11;1-12(2)8-15(18(22)23)21-16(19(24)25)10-17-20-14(11-26-17)9-13-6-4-3-5-7-13;1-9(2)3-14(17(23)24)22-15(18(25)26)7-13-8-27-16(21-13)10-4-11(19)6-12(20)5-10;1-11(2)8-13(17(21)22)19-14(18(23)24)9-16-20-15(10-25-16)12-6-4-3-5-7-12/h1-10,13,15,19-20,24H,11-12,14H2,(H,26,27)(H,28,29);6-8,11-12,17-18,23H,5,9-10H2,1-4H3,(H,24,25)(H,26,27);12-14,16-17,22H,3-11H2,1-2H3,(H,23,24)(H,25,26);2*4-5,7,9-10,15-16,23H,3,6,8H2,1-2H3,(H,24,25)(H,26,27);3-7,11-12,15-16,21H,8-10H2,1-2H3,(H,22,23)(H,24,25);4-6,8-9,14-15,22H,3,7H2,1-2H3,(H,23,24)(H,25,26);3-7,10-11,13-14,19H,8-9H2,1-2H3,(H,21,22)(H,23,24)/t19?,20-;17-,18-;16-,17-;3*15-,16-;14-,15-;13-,14-/m00000000/s1
InChIKeyVQOYPPFTXMPVHR-KPMGYLNPSA-N
MW3143.06 g/mol
LogP24.27
Rot. Bonds79

About 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid

2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid (PubChem CID 161372067) has the molecular formula C156H193Cl6N17O39 and a molecular weight of 3143.06 g/mol. Its IUPAC name is 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid
PubChem CID161372067
Molecular FormulaC156H193Cl6N17O39
Molecular Weight3143.06 g/mol
Exact Mass3138.18
IUPAC Name2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1coc(-c2cc(Cl)cc(Cl)c2)n1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1coc(CCC2CCCCC2)n1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1coc(Cc2cc(Cl)cc(Cl)c2)n1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1nc(-c2ccccc2)co1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1nc(Cc2cc(Cl)cc(Cl)c2)co1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1nc(Cc2ccccc2)co1)C(=O)O)C(=O)O.Cc1cc(C)cc(Cc2nc(C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)co2)c1.O=C(O)C(Cc1ccccc1)N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H23N3O4.C21H28N2O5.C20H32N2O5.2C19H22Cl2N2O5.C19H24N2O5.C18H20Cl2N2O5.C18H22N2O5/c26-21(27)19(11-16-7-3-1-4-8-16)24-20(22(28)29)12-18-13-23-15-25(18)14-17-9-5-2-6-10-17;1-12(2)5-17(20(24)25)23-18(21(26)27)10-16-11-28-19(22-16)9-15-7-13(3)6-14(4)8-15;1-13(2)10-16(19(23)24)22-17(20(25)26)11-15-12-27-18(21-15)9-8-14-6-4-3-5-7-14;1-10(2)3-15(18(24)25)23-16(19(26)27)8-14-9-28-17(22-14)6-11-4-12(20)7-13(21)5-11;1-10(2)3-15(18(24)25)23-16(19(26)27)8-17-22-14(9-28-17)6-11-4-12(20)7-13(21)5-11;1-12(2)8-15(18(22)23)21-16(19(24)25)10-17-20-14(11-26-17)9-13-6-4-3-5-7-13;1-9(2)3-14(17(23)24)22-15(18(25)26)7-13-8-27-16(21-13)10-4-11(19)6-12(20)5-10;1-11(2)8-13(17(21)22)19-14(18(23)24)9-16-20-15(10-25-16)12-6-4-3-5-7-12/h1-10,13,15,19-20,24H,11-12,14H2,(H,26,27)(H,28,29);6-8,11-12,17-18,23H,5,9-10H2,1-4H3,(H,24,25)(H,26,27);12-14,16-17,22H,3-11H2,1-2H3,(H,23,24)(H,25,26);2*4-5,7,9-10,15-16,23H,3,6,8H2,1-2H3,(H,24,25)(H,26,27);3-7,11-12,15-16,21H,8-10H2,1-2H3,(H,22,23)(H,24,25);4-6,8-9,14-15,22H,3,7H2,1-2H3,(H,23,24)(H,25,26);3-7,10-11,13-14,19H,8-9H2,1-2H3,(H,21,22)(H,23,24)/t19?,20-;17-,18-;16-,17-;3*15-,16-;14-,15-;13-,14-/m00000000/s1
InChIKeyVQOYPPFTXMPVHR-KPMGYLNPSA-N
XLogP24.27
TPSA893.07 Ų
H-Bond Donors24
H-Bond Acceptors40
Rotatable Bonds79
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003143.06
LogP ≤ 524.27
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1040

Analyze 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid (CID 161372067) is 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1coc(-c2cc(Cl)cc(Cl)c2)n1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1coc(CCC2CCCCC2)n1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1coc(Cc2cc(Cl)cc(Cl)c2)n1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1nc(-c2ccccc2)co1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1nc(Cc2cc(Cl)cc(Cl)c2)co1)C(=O)O)C(=O)O.CC(C)C[C@H](N[C@@H](Cc1nc(Cc2ccccc2)co1)C(=O)O)C(=O)O.Cc1cc(C)cc(Cc2nc(C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)co2)c1.O=C(O)C(Cc1ccccc1)N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid?
The InChIKey is VQOYPPFTXMPVHR-KPMGYLNPSA-N. The full InChI is InChI=1S/C22H23N3O4.C21H28N2O5.C20H32N2O5.2C19H22Cl2N2O5.C19H24N2O5.C18H20Cl2N2O5.C18H22N2O5/c26-21(27)19(11-16-7-3-1-4-8-16)24-20(22(28)29)12-18-13-23-15-25(18)14-17-9-5-2-6-10-17;1-12(2)5-17(20(24)25)23-18(21(26)27)10-16-11-28-19(22-16)9-15-7-13(3)6-14(4)8-15;1-13(2)10-16(19(23)24)22-17(20(25)26)11-15-12-27-18(21-15)9-8-14-6-4-3-5-7-14;1-10(2)3-15(18(24)25)23-16(19(26)27)8-14-9-28-17(22-14)6-11-4-12(20)7-13(21)5-11;1-10(2)3-15(18(24)25)23-16(19(26)27)8-17-22-14(9-28-17)6-11-4-12(20)7-13(21)5-11;1-12(2)8-15(18(22)23)21-16(19(24)25)10-17-20-14(11-26-17)9-13-6-4-3-5-7-13;1-9(2)3-14(17(23)24)22-15(18(25)26)7-13-8-27-16(21-13)10-4-11(19)6-12(20)5-10;1-11(2)8-13(17(21)22)19-14(18(23)24)9-16-20-15(10-25-16)12-6-4-3-5-7-12/h1-10,13,15,19-20,24H,11-12,14H2,(H,26,27)(H,28,29);6-8,11-12,17-18,23H,5,9-10H2,1-4H3,(H,24,25)(H,26,27);12-14,16-17,22H,3-11H2,1-2H3,(H,23,24)(H,25,26);2*4-5,7,9-10,15-16,23H,3,6,8H2,1-2H3,(H,24,25)(H,26,27);3-7,11-12,15-16,21H,8-10H2,1-2H3,(H,22,23)(H,24,25);4-6,8-9,14-15,22H,3,7H2,1-2H3,(H,23,24)(H,25,26);3-7,10-11,13-14,19H,8-9H2,1-2H3,(H,21,22)(H,23,24)/t19?,20-;17-,18-;16-,17-;3*15-,16-;14-,15-;13-,14-/m00000000/s1.
What are the key properties of 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid?
2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid has a molecular weight of 3143.06 g/mol, XLogP of 24.27, 79 rotatable bonds, 24 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-2-(4-benzyl-1,3-oxazol-2-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-(3,5-dichlorophenyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-[2-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid;(2S)-2-[[(1S)-1-carboxy-2-(4-phenyl-1,3-oxazol-2-yl)ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 161372067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).