(2S)-2-(4-methoxybenzenesulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 122425
• Molecular Formular: C16H17NO5S
• Molecular Mass: 335.37488
• Monoisotopic Mass: 335.08274365
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)Cc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)17-15(16(18)19)11-12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m0/s1
• InChIKey: DBKQRNHRAQHJGB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-methoxybenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(4-methoxybenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: (S)-2-(4-methoxyphenylsulfonamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 162216778
• PubChem CID: 6933566

CALCULATED PROPERTIES

• Acid pKa: 3.036004
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.081302285
• LogD (pH = 7.4): -1.1221497
• Log P: 2.3483553
• Molar Refractivity: 84.7733 cm^3
• Polarizability: 33.79018 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true