(2S)-2-amino-N-[(2-methylphenyl)methyl]-3-phenyl-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 521506
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)[C@H](Cc1ccccc1)N
• Canonical SMILES: C=CCN(C(=O)[C@H](Cc1ccccc1)N)Cc1ccccc1C
• InChI: InChI=1S/C20H24N2O/c1-3-13-22(15-18-12-8-7-9-16(18)2)20(23)19(21)14-17-10-5-4-6-11-17/h3-12,19H,1,13-15,21H2,2H3/t19-/m0/s1
• InChIKey: WTVMDIQPZVKGNU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[(2-methylphenyl)methyl]-3-phenyl-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-[(2-methylphenyl)methyl]-3-phenyl-N-(prop-2-en-1-yl)propanamide
• Synonyms: (2S)-N-allyl-2-amino-N-(2-methylbenzyl)-3-phenylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -4.42
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.2961724
• LogD (pH = 7.4): 2.9901764
• Log P: 3.6871688
• Molar Refractivity: 95.5484 cm^3
• Polarizability: 37.12226 Å^3
• H Acceptors: 2
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true