3-{[2-methyl-4-(methylcarbamoyl)butan-2-yl]carbamoyl}benzoic acid

• ChemBase ID: 819785
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(NC(CCC(=O)NC)(C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1cccc(c1)C(=O)O)(C)C
• InChI: InChI=1S/C15H20N2O4/c1-15(2,8-7-12(18)16-3)17-13(19)10-5-4-6-11(9-10)14(20)21/h4-6,9H,7-8H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)
• InChIKey: BJDAKGFUQNQWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-methyl-4-(methylcarbamoyl)butan-2-yl]carbamoyl}benzoic acid
• IUPAC Traditional name: 3-{[2-methyl-4-(methylcarbamoyl)butan-2-yl]carbamoyl}benzoic acid
• Synonyms: 3-({[1,1-dimethyl-4-(methylamino)-4-oxobutyl]amino}carbonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.883268
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.79915273
• LogD (pH = 7.4): -2.3994749
• Log P: 0.8226875
• Molar Refractivity: 78.6042 cm^3
• Polarizability: 29.634485 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.77
• LOG S: -1.99
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6