(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid

C70H64N16O23S3 — CID 159036019

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(C(=O)O)cc1.N[C@@H](Cc1cnc[nH]1)C(=O)O.Nc1n[nH]c2ccc(C(=O)O)cc12.O=C(O)/C=C/c1cnc[nH]1.O=C(O)CCc1ccccc1O.O=C(O)c1ccc2[nH]c(=O)sc2c1.O=C(O)c1ccc2[nH]c(=S)oc2c1.O=C(O)c1ccc2n[nH]nc2c1.O=C(O)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C10H8N2O2.C9H10O3.C8H7N3O2.C8H9NO4S.2C8H5NO3S.C7H5N3O2.C6H9N3O2.C6H6N2O2/c13-10(14)8-3-1-2-7(6-8)9-11-4-5-12-9;10-8-4-2-1-3-7(8)5-6-9(11)12;9-7-5-3-4(8(12)13)1-2-6(5)10-11-7;1-14(12,13)9-7-4-2-6(3-5-7)8(10)11;10-7(11)4-1-2-5-6(3-4)13-8(12)9-5;10-7(11)4-1-2-5-6(3-4)12-8(13)9-5;11-7(12)4-1-2-5-6(3-4)9-10-8-5;7-5(6(10)11)1-4-2-8-3-9-4;9-6(10)2-1-5-3-7-4-8-5/h1-6H,(H,11,12)(H,13,14);1-4,10H,5-6H2,(H,11,12);1-3H,(H,12,13)(H3,9,10,11);2-5,9H,1H3,(H,10,11);1-3H,(H,9,12)(H,10,11);1-3H,(H,9,13)(H,10,11);1-3H,(H,11,12)(H,8,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11);1-4H,(H,7,8)(H,9,10)/b;;;;;;;;2-1+/t;;;;;;;5-;/m.......0./s1
InChIKeyJVLUVOUPKPHMIM-RDRJYMDDSA-N
MW1593.57 g/mol
LogP8.79
Rot. Bonds17

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid (PubChem CID 159036019) has the molecular formula C70H64N16O23S3 and a molecular weight of 1593.57 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid
PubChem CID159036019
Molecular FormulaC70H64N16O23S3
Molecular Weight1593.57 g/mol
Exact Mass1592.35
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(C(=O)O)cc1.N[C@@H](Cc1cnc[nH]1)C(=O)O.Nc1n[nH]c2ccc(C(=O)O)cc12.O=C(O)/C=C/c1cnc[nH]1.O=C(O)CCc1ccccc1O.O=C(O)c1ccc2[nH]c(=O)sc2c1.O=C(O)c1ccc2[nH]c(=S)oc2c1.O=C(O)c1ccc2n[nH]nc2c1.O=C(O)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C10H8N2O2.C9H10O3.C8H7N3O2.C8H9NO4S.2C8H5NO3S.C7H5N3O2.C6H9N3O2.C6H6N2O2/c13-10(14)8-3-1-2-7(6-8)9-11-4-5-12-9;10-8-4-2-1-3-7(8)5-6-9(11)12;9-7-5-3-4(8(12)13)1-2-6(5)10-11-7;1-14(12,13)9-7-4-2-6(3-5-7)8(10)11;10-7(11)4-1-2-5-6(3-4)13-8(12)9-5;10-7(11)4-1-2-5-6(3-4)12-8(13)9-5;11-7(12)4-1-2-5-6(3-4)9-10-8-5;7-5(6(10)11)1-4-2-8-3-9-4;9-6(10)2-1-5-3-7-4-8-5/h1-6H,(H,11,12)(H,13,14);1-4,10H,5-6H2,(H,11,12);1-3H,(H,12,13)(H3,9,10,11);2-5,9H,1H3,(H,10,11);1-3H,(H,9,12)(H,10,11);1-3H,(H,9,13)(H,10,11);1-3H,(H,11,12)(H,8,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11);1-4H,(H,7,8)(H,9,10)/b;;;;;;;;2-1+/t;;;;;;;5-;/m.......0./s1
InChIKeyJVLUVOUPKPHMIM-RDRJYMDDSA-N
XLogP8.79
TPSA672.22 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001593.57
LogP ≤ 58.79
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid (CID 159036019) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid is CS(=O)(=O)Nc1ccc(C(=O)O)cc1.N[C@@H](Cc1cnc[nH]1)C(=O)O.Nc1n[nH]c2ccc(C(=O)O)cc12.O=C(O)/C=C/c1cnc[nH]1.O=C(O)CCc1ccccc1O.O=C(O)c1ccc2[nH]c(=O)sc2c1.O=C(O)c1ccc2[nH]c(=S)oc2c1.O=C(O)c1ccc2n[nH]nc2c1.O=C(O)c1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is JVLUVOUPKPHMIM-RDRJYMDDSA-N. The full InChI is InChI=1S/C10H8N2O2.C9H10O3.C8H7N3O2.C8H9NO4S.2C8H5NO3S.C7H5N3O2.C6H9N3O2.C6H6N2O2/c13-10(14)8-3-1-2-7(6-8)9-11-4-5-12-9;10-8-4-2-1-3-7(8)5-6-9(11)12;9-7-5-3-4(8(12)13)1-2-6(5)10-11-7;1-14(12,13)9-7-4-2-6(3-5-7)8(10)11;10-7(11)4-1-2-5-6(3-4)13-8(12)9-5;10-7(11)4-1-2-5-6(3-4)12-8(13)9-5;11-7(12)4-1-2-5-6(3-4)9-10-8-5;7-5(6(10)11)1-4-2-8-3-9-4;9-6(10)2-1-5-3-7-4-8-5/h1-6H,(H,11,12)(H,13,14);1-4,10H,5-6H2,(H,11,12);1-3H,(H,12,13)(H3,9,10,11);2-5,9H,1H3,(H,10,11);1-3H,(H,9,12)(H,10,11);1-3H,(H,9,13)(H,10,11);1-3H,(H,11,12)(H,8,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11);1-4H,(H,7,8)(H,9,10)/b;;;;;;;;2-1+/t;;;;;;;5-;/m.......0./s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid?
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 1593.57 g/mol, XLogP of 8.79, 17 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;3-amino-1H-indazole-5-carboxylic acid;2H-benzotriazole-5-carboxylic acid;3-(2-hydroxyphenyl)propanoic acid;3-(1H-imidazol-2-yl)benzoic acid;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;4-(methanesulfonamido)benzoic acid;2-oxo-3H-1,3-benzothiazole-6-carboxylic acid;2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 159036019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).