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

• ChemBase ID: 122428
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C(C)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C13H18N2O5S/c1-8(2)12(13(17)18)15-21(19,20)11-6-4-10(5-7-11)14-9(3)16/h4-8,12,15H,1-3H3,(H,14,16)(H,17,18)/t12-/m0/s1
• InChIKey: DSOOEHVNCNKAPL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216781
• PubChem CID: 773550

CALCULATED PROPERTIES

• Acid pKa: 3.09132
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4037735
• LogD (pH = 7.4): -2.4883747
• Log P: 0.9749058
• Molar Refractivity: 77.5497 cm^3
• Polarizability: 30.316782 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true