N-{2-[(2S)-2-hydroxy-2-phenylacetamido]-4-methylphenyl}pentanamide

• ChemBase ID: 736574
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(Nc1c(NC(=O)CCCC)ccc(c1)C)[C@H](c1ccccc1)O
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)[C@H](c1ccccc1)O)C
• InChI: InChI=1S/C20H24N2O3/c1-3-4-10-18(23)21-16-12-11-14(2)13-17(16)22-20(25)19(24)15-8-6-5-7-9-15/h5-9,11-13,19,24H,3-4,10H2,1-2H3,(H,21,23)(H,22,25)/t19-/m0/s1
• InChIKey: HLMRDWJSYRFPRG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2S)-2-hydroxy-2-phenylacetamido]-4-methylphenyl}pentanamide
• IUPAC Traditional name: N-{2-[(2S)-2-hydroxy-2-phenylacetamido]-4-methylphenyl}pentanamide
• Synonyms: N-(2-{[(2S)-2-hydroxy-2-phenylacetyl]amino}-4-methylphenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.678101
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6709423
• LogD (pH = 7.4): 3.6709206
• Log P: 3.6709425
• Molar Refractivity: 100.7142 cm^3
• Polarizability: 37.582653 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.9
• LOG S: -4.16
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7