(3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid

C120H159N15O30S4 — CID 159980259

IUPAC(3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@H]1CCCN(Cc2cccs2)C1=O.CCOC(=O)C[C@H](N)c1ccc2c(c1)CCC2.CCOC(=O)C[C@H](NC(=O)N[C@H]1CCCN(Cc2cccs2)C1=O)c1ccc2c(c1)OCO2.COC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.N[C@H]1CCCN(Cc2cccs2)C1=O.O=C(O)C[C@H](NC(=O)N[C@H]1CCCN(Cc2cccs2)C1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O6S.C21H23N3O6S.C19H28N2O6.C18H26N2O6.C15H22N2O3S.C14H19NO2.C10H14N2OS/c1-2-30-21(27)12-18(15-7-8-19-20(11-15)32-14-31-19)25-23(29)24-17-6-3-9-26(22(17)28)13-16-5-4-10-33-16;25-19(26)10-16(13-5-6-17-18(9-13)30-12-29-17)23-21(28)22-15-4-1-7-24(20(15)27)11-14-3-2-8-31-14;1-19(2,3)27-18(24)21-15(16(22)25-4)11-8-12-20-17(23)26-13-14-9-6-5-7-10-14;1-18(2,3)26-17(24)20-14(15(21)22)10-7-11-19-16(23)25-12-13-8-5-4-6-9-13;1-15(2,3)20-14(19)16-12-7-4-8-17(13(12)18)10-11-6-5-9-21-11;1-2-17-14(16)9-13(15)12-7-6-10-4-3-5-11(10)8-12;11-9-4-1-5-12(10(9)13)7-8-3-2-6-14-8/h4-5,7-8,10-11,17-18H,2-3,6,9,12-14H2,1H3,(H2,24,25,29);2-3,5-6,8-9,15-16H,1,4,7,10-12H2,(H,25,26)(H2,22,23,28);5-7,9-10,15H,8,11-13H2,1-4H3,(H,20,23)(H,21,24);4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22);5-6,9,12H,4,7-8,10H2,1-3H3,(H,16,19);6-8,13H,2-5,9,15H2,1H3;2-3,6,9H,1,4-5,7,11H2/t17-,18-;15-,16-;15-;14-;12-;13-;9-/m0000000/s1
InChIKeyOFRASXZNWDTUBC-BHVWPMEDSA-N
MW2419.93 g/mol
LogP16.96
Rot. Bonds40

About (3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid

(3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 159980259) has the molecular formula C120H159N15O30S4 and a molecular weight of 2419.93 g/mol. Its IUPAC name is (3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID159980259
Molecular FormulaC120H159N15O30S4
Molecular Weight2419.93 g/mol
Exact Mass2418.03
IUPAC Name(3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@H]1CCCN(Cc2cccs2)C1=O.CCOC(=O)C[C@H](N)c1ccc2c(c1)CCC2.CCOC(=O)C[C@H](NC(=O)N[C@H]1CCCN(Cc2cccs2)C1=O)c1ccc2c(c1)OCO2.COC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.N[C@H]1CCCN(Cc2cccs2)C1=O.O=C(O)C[C@H](NC(=O)N[C@H]1CCCN(Cc2cccs2)C1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O6S.C21H23N3O6S.C19H28N2O6.C18H26N2O6.C15H22N2O3S.C14H19NO2.C10H14N2OS/c1-2-30-21(27)12-18(15-7-8-19-20(11-15)32-14-31-19)25-23(29)24-17-6-3-9-26(22(17)28)13-16-5-4-10-33-16;25-19(26)10-16(13-5-6-17-18(9-13)30-12-29-17)23-21(28)22-15-4-1-7-24(20(15)27)11-14-3-2-8-31-14;1-19(2,3)27-18(24)21-15(16(22)25-4)11-8-12-20-17(23)26-13-14-9-6-5-7-10-14;1-18(2,3)26-17(24)20-14(15(21)22)10-7-11-19-16(23)25-12-13-8-5-4-6-9-13;1-15(2,3)20-14(19)16-12-7-4-8-17(13(12)18)10-11-6-5-9-21-11;1-2-17-14(16)9-13(15)12-7-6-10-4-3-5-11(10)8-12;11-9-4-1-5-12(10(9)13)7-8-3-2-6-14-8/h4-5,7-8,10-11,17-18H,2-3,6,9,12-14H2,1H3,(H2,24,25,29);2-3,5-6,8-9,15-16H,1,4,7,10-12H2,(H,25,26)(H2,22,23,28);5-7,9-10,15H,8,11-13H2,1-4H3,(H,20,23)(H,21,24);4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22);5-6,9,12H,4,7-8,10H2,1-3H3,(H,16,19);6-8,13H,2-5,9,15H2,1H3;2-3,6,9H,1,4-5,7,11H2/t17-,18-;15-,16-;15-;14-;12-;13-;9-/m0000000/s1
InChIKeyOFRASXZNWDTUBC-BHVWPMEDSA-N
XLogP16.96
TPSA597.61 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002419.93
LogP ≤ 516.96
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid
CID 77229271
benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 11113569
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 155662152
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
CID 140616780
(2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 155662132
tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate
CID 90826148
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944907
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid (CID 159980259) is (3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@H]1CCCN(Cc2cccs2)C1=O.CCOC(=O)C[C@H](N)c1ccc2c(c1)CCC2.CCOC(=O)C[C@H](NC(=O)N[C@H]1CCCN(Cc2cccs2)C1=O)c1ccc2c(c1)OCO2.COC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.N[C@H]1CCCN(Cc2cccs2)C1=O.O=C(O)C[C@H](NC(=O)N[C@H]1CCCN(Cc2cccs2)C1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is OFRASXZNWDTUBC-BHVWPMEDSA-N. The full InChI is InChI=1S/C23H27N3O6S.C21H23N3O6S.C19H28N2O6.C18H26N2O6.C15H22N2O3S.C14H19NO2.C10H14N2OS/c1-2-30-21(27)12-18(15-7-8-19-20(11-15)32-14-31-19)25-23(29)24-17-6-3-9-26(22(17)28)13-16-5-4-10-33-16;25-19(26)10-16(13-5-6-17-18(9-13)30-12-29-17)23-21(28)22-15-4-1-7-24(20(15)27)11-14-3-2-8-31-14;1-19(2,3)27-18(24)21-15(16(22)25-4)11-8-12-20-17(23)26-13-14-9-6-5-7-10-14;1-18(2,3)26-17(24)20-14(15(21)22)10-7-11-19-16(23)25-12-13-8-5-4-6-9-13;1-15(2,3)20-14(19)16-12-7-4-8-17(13(12)18)10-11-6-5-9-21-11;1-2-17-14(16)9-13(15)12-7-6-10-4-3-5-11(10)8-12;11-9-4-1-5-12(10(9)13)7-8-3-2-6-14-8/h4-5,7-8,10-11,17-18H,2-3,6,9,12-14H2,1H3,(H2,24,25,29);2-3,5-6,8-9,15-16H,1,4,7,10-12H2,(H,25,26)(H2,22,23,28);5-7,9-10,15H,8,11-13H2,1-4H3,(H,20,23)(H,21,24);4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22);5-6,9,12H,4,7-8,10H2,1-3H3,(H,16,19);6-8,13H,2-5,9,15H2,1H3;2-3,6,9H,1,4-5,7,11H2/t17-,18-;15-,16-;15-;14-;12-;13-;9-/m0000000/s1.
What are the key properties of (3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid?
(3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 2419.93 g/mol, XLogP of 16.96, 40 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 159980259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).