4-[(2S)-2-amino-3-phenylpropanamido]-N-(2,6-dimethylphenyl)benzamide

• ChemBase ID: 454468
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N(C(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N)cc1)c1c(cccc1C)C
• Canonical SMILES: N[C@H](C(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C)Cc1ccccc1
• InChI: InChI=1S/C24H25N3O2/c1-16-7-6-8-17(2)22(16)27-23(28)19-11-13-20(14-12-19)26-24(29)21(25)15-18-9-4-3-5-10-18/h3-14,21H,15,25H2,1-2H3,(H,26,29)(H,27,28)/t21-/m0/s1
• InChIKey: YKEPMEJGKNGIKN-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-amino-3-phenylpropanamido]-N-(2,6-dimethylphenyl)benzamide
• IUPAC Traditional name: 4-[(2S)-2-amino-3-phenylpropanamido]-N-(2,6-dimethylphenyl)benzamide
• Synonyms: 4-{[(2S)-2-amino-3-phenylpropanoyl]amino}-N-(2,6-dimethylphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Log P: 4.6306443
• Molar Refractivity: 119.0095 cm^3
• Polarizability: 44.32309 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.763998
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2420068
• LogD (pH = 7.4): 3.9360569

供应商提供(Chembridge)

• Log P: 2.48
• LOG S: -4.14
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3