(2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid

C11H14N2O6S — CID 134149212

IUPAC(2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid
SMILESCc1ccccc1S(=O)(=O)NC(C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C11H14N2O6S/c1-6-4-2-3-5-7(6)20(18,19)13-9(11(16)17)8(12)10(14)15/h2-5,8-9,13H,12H2,1H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyCOGJSNZLBJCRKR-IENPIDJESA-N
MW302.31 g/mol
LogP-0.86
Rot. Bonds6

About (2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid

(2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid (PubChem CID 134149212) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid
PubChem CID134149212
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name(2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid
SMILESCc1ccccc1S(=O)(=O)NC(C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C11H14N2O6S/c1-6-4-2-3-5-7(6)20(18,19)13-9(11(16)17)8(12)10(14)15/h2-5,8-9,13H,12H2,1H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyCOGJSNZLBJCRKR-IENPIDJESA-N
XLogP-0.86
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid
CID 134135313
(2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid
CID 134157558
(2-methylphenyl)sulfonylurea
CID 20975378
2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067850
2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide
CID 125486356
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide
CID 175269810
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011
cyclobutane;(2-methylphenyl)sulfonylurea
CID 20975377
N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 79023963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid?
The IUPAC name of (2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid (CID 134149212) is (2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid is Cc1ccccc1S(=O)(=O)NC(C(=O)O)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid?
The InChIKey is COGJSNZLBJCRKR-IENPIDJESA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-6-4-2-3-5-7(6)20(18,19)13-9(11(16)17)8(12)10(14)15/h2-5,8-9,13H,12H2,1H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid?
(2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid has a molecular weight of 302.31 g/mol, XLogP of -0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 134149212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).