(2S)-2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 636906
• Molecular Formular: C19H22N2O5S
• Molecular Mass: 390.45338
• Monoisotopic Mass: 390.12494281
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CNS(=O)(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C19H22N2O5S/c1-13-8-9-17(14(2)10-13)27(25,26)20-12-18(22)21-16(19(23)24)11-15-6-4-3-5-7-15/h3-10,16,20H,11-12H2,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1
• InChIKey: IQTUYZSYPYJELS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]-3-phenylpropanoic acid
• Synonyms: (2S)-2-[({[(2,4-dimethylphenyl)sulfonyl]amino}acetyl)amino]-3-phenylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2170773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.16634704
• LogD (pH = 7.4): -1.0150567
• Log P: 2.427586
• Molar Refractivity: 101.196 cm^3
• Polarizability: 39.698833 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.16
• LOG S: -4.75
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 7