(2R)-4-methyl-2-(4-phenylbenzenesulfonamido)pentanoic acid

• ChemBase ID: 5093
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: O=C(O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1
• InChIKey: FBSVJQQVDISETN-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-methyl-2-(4-phenylbenzenesulfonamido)pentanoic acid
• IUPAC Traditional name: (2R)-4-methyl-2-(4-phenylbenzenesulfonamido)pentanoic acid
• Synonyms: N-(biphenyl-4-ylsulfonyl)-D-leucine

Database IDs

• PubChem SID: 160968523; 99443917
• PubChem CID: 25271580

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.430484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6926321
• LogD (pH = 7.4): 0.35539734
• Log P: 3.7510357
• Molar Refractivity: 92.5009 cm^3
• Polarizability: 38.100235 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.09
• LOG S: -4.8
• Solubility (Water): 5.51e-03 g/l

DETAILS

DrugBank - DB07446

Drug information: experimental