(2S)-2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]-4-methylpentanamide

• ChemBase ID: 563060
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)CNS(=O)(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-10(2)7-13(16(17)21)19-15(20)9-18-24(22,23)14-6-5-11(3)8-12(14)4/h5-6,8,10,13,18H,7,9H2,1-4H3,(H2,17,21)(H,19,20)/t13-/m0/s1
• InChIKey: NMVBXLGKIAMMSW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]-4-methylpentanamide
• Synonyms: (2S)-2-[({[(2,4-dimethylphenyl)sulfonyl]amino}acetyl)amino]-4-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.571527
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.218424
• LogD (pH = 7.4): 1.2181681
• Log P: 1.2184273
• Molar Refractivity: 92.0728 cm^3
• Polarizability: 36.334312 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.98
• LOG S: -3.48
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 7