N-{4-[(2S)-2-hydroxy-3-phenylpropanamido]phenyl}pentanamide

• ChemBase ID: 439396
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(Nc1ccc(NC(=O)CCCC)cc1)[C@H](Cc1ccccc1)O
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C20H24N2O3/c1-2-3-9-19(24)21-16-10-12-17(13-11-16)22-20(25)18(23)14-15-7-5-4-6-8-15/h4-8,10-13,18,23H,2-3,9,14H2,1H3,(H,21,24)(H,22,25)/t18-/m0/s1
• InChIKey: VHDAAXOGTKPCHI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2S)-2-hydroxy-3-phenylpropanamido]phenyl}pentanamide
• IUPAC Traditional name: N-{4-[(2S)-2-hydroxy-3-phenylpropanamido]phenyl}pentanamide
• Synonyms: N-(4-{[(2S)-2-hydroxy-3-phenylpropanoyl]amino}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.668487
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4461823
• LogD (pH = 7.4): 3.44618
• Log P: 3.4461823
• Molar Refractivity: 100.428 cm^3
• Polarizability: 37.663887 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.83
• LOG S: -4.1
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8