N-[(1S)-1-carbamoyl-3-methylbutyl]-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 493571
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)CC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C16H23N3O3/c1-10(2)8-13(16(17)22)19-15(21)9-14(20)18-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H2,17,22)(H,18,20)(H,19,21)/t13-/m0/s1
• InChIKey: ZANJNLXMVIUZJC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-carbamoyl-3-methylbutyl]-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-[(1S)-1-carbamoyl-3-methylbutyl]-N'-(4-methylphenyl)propanediamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.582905
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5272546
• LogD (pH = 7.4): 1.527252
• Log P: 1.5272546
• Molar Refractivity: 85.0995 cm^3
• Polarizability: 32.297794 Å^3
• Polar Surface Area: 101.29 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: 1.64
• LOG S: -2.83
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7