N-{2-methyl-4-[(2S)-2-phenylbutanamido]phenyl}pentanamide

• ChemBase ID: 745373
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C(=O)(Nc1cc(c(NC(=O)CCCC)cc1)C)[C@H](c1ccccc1)CC
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)[C@H](c1ccccc1)CC
• InChI: InChI=1S/C22H28N2O2/c1-4-6-12-21(25)24-20-14-13-18(15-16(20)3)23-22(26)19(5-2)17-10-8-7-9-11-17/h7-11,13-15,19H,4-6,12H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
• InChIKey: IKSJVPHLYLVTAU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-4-[(2S)-2-phenylbutanamido]phenyl}pentanamide
• IUPAC Traditional name: N-{2-methyl-4-[(2S)-2-phenylbutanamido]phenyl}pentanamide
• Synonyms: N-(2-methyl-4-{[(2S)-2-phenylbutanoyl]amino}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.852452
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.373656
• LogD (pH = 7.4): 5.373656
• Log P: 5.373656
• Molar Refractivity: 108.5515 cm^3
• Polarizability: 40.661987 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.99
• LOG S: -5.18
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8