4-({[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}amino)-3-methylbenzamide

• ChemBase ID: 820664
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: C(=O)(N[C@H](C(=O)N)CC(C)C)Nc1c(cc(C(=O)N)cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)Nc1ccc(cc1C)C(=O)N)C
• InChI: InChI=1S/C15H22N4O3/c1-8(2)6-12(14(17)21)19-15(22)18-11-5-4-10(13(16)20)7-9(11)3/h4-5,7-8,12H,6H2,1-3H3,(H2,16,20)(H2,17,21)(H2,18,19,22)/t12-/m0/s1
• InChIKey: FVSVNBIGKJCZFA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}amino)-3-methylbenzamide
• IUPAC Traditional name: 4-({[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}amino)-3-methylbenzamide
• Synonyms: N~2~-({[4-(aminocarbonyl)-2-methylphenyl]amino}carbonyl)-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026955
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.95906276
• LogD (pH = 7.4): 0.9590626
• Log P: 0.9590635
• Molar Refractivity: 84.6883 cm^3
• Polarizability: 31.400944 Å^3
• Polar Surface Area: 127.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.97
• LOG S: -2.26
• Polar Surface Area: 127.31 Å^2
• Rotatable Bonds: 6