3-[(3-propanamidophenyl)formamido]butanoic acid

• ChemBase ID: 599233
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(NC(CC(=O)O)C)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NC(CC(=O)O)C
• InChI: InChI=1S/C14H18N2O4/c1-3-12(17)16-11-6-4-5-10(8-11)14(20)15-9(2)7-13(18)19/h4-6,8-9H,3,7H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: MYZWHCLSIHAOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-propanamidophenyl)formamido]butanoic acid
• IUPAC Traditional name: 3-[(3-propanamidophenyl)formamido]butanoic acid
• Synonyms: 3-{[3-(propionylamino)benzoyl]amino}butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0052905
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.38702923
• LogD (pH = 7.4): -2.0386515
• Log P: 1.1173794
• Molar Refractivity: 74.7258 cm^3
• Polarizability: 27.820112 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: 0.87
• LOG S: -1.98
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6