2-[4-(acetamidomethyl)benzenesulfonamido]-3-methylbutanoic acid

• ChemBase ID: 241886
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1ccc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C14H20N2O5S/c1-9(2)13(14(18)19)16-22(20,21)12-6-4-11(5-7-12)8-15-10(3)17/h4-7,9,13,16H,8H2,1-3H3,(H,15,17)(H,18,19)
• InChIKey: UIMYHFOCFBFYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(acetamidomethyl)benzenesulfonamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[4-(acetamidomethyl)benzenesulfonamido]-3-methylbutanoic acid
• Synonyms: 2-[({4-[(acetylamino)methyl]phenyl}sulfonyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD06367364
• PubChem SID: 164297796
• PubChem CID: 4961626

CALCULATED PROPERTIES

• Acid pKa: 3.186726
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6079667
• LogD (pH = 7.4): -2.7666125
• Log P: 0.68181044
• Molar Refractivity: 80.6039 cm^3
• Polarizability: 32.150146 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.953

Product Information

• Purity: 95%