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

• ChemBase ID: 122433
• Molecular Formular: C17H18N2O5S
• Molecular Mass: 362.40022
• Monoisotopic Mass: 362.09364269
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)Cc1ccccc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H18N2O5S/c1-12(20)18-14-7-9-15(10-8-14)25(23,24)19-16(17(21)22)11-13-5-3-2-4-6-13/h2-10,16,19H,11H2,1H3,(H,18,20)(H,21,22)/t16-/m0/s1
• InChIKey: FBRYNDBSABMBDI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-acetamidobenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(4-acetamidobenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: (S)-2-(4-acetamidophenylsulfonamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 162216786
• PubChem CID: 983566

CALCULATED PROPERTIES

• Acid pKa: 3.1959884
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5373308
• LogD (pH = 7.4): -1.7029961
• Log P: 1.743737
• Molar Refractivity: 93.1731 cm^3
• Polarizability: 36.16828 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true