(2R)-2-(4-methoxybenzenesulfonamido)propanoic acid

• ChemBase ID: 6207
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: O=S(=O)(N[C@H](C)C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
• InChIKey: XTCIPBHRVYICGT-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(4-methoxybenzenesulfonamido)propanoic acid
• IUPAC Traditional name: (2R)-2-(4-methoxybenzenesulfonamido)propanoic acid
• Synonyms: N-[(4-methoxyphenyl)sulfonyl]-D-alanine

Database IDs

• PubChem SID: 99445070; 160969632
• PubChem CID: 705712

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6739492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0562305
• LogD (pH = 7.4): -2.8110156
• Log P: 0.69202894
• Molar Refractivity: 60.1543 cm^3
• Polarizability: 24.287512 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.37
• LOG S: -1.99
• Solubility (Water): 2.67e+00 g/l

DETAILS

DrugBank - DB08599

Drug information: experimental