2-{3-[(3,5-dichloro-4-methylphenyl)formamido]propanamido}acetic acid

• ChemBase ID: 698164
• Molecular Formular: C13H14Cl2N2O4
• Molecular Mass: 333.16726
• Monoisotopic Mass: 332.0330623
• SMILES: c1(c(cc(C(=O)NCCC(=O)NCC(=O)O)cc1Cl)Cl)C
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NCCC(=O)NCC(=O)O
• InChI: InChI=1S/C13H14Cl2N2O4/c1-7-9(14)4-8(5-10(7)15)13(21)16-3-2-11(18)17-6-12(19)20/h4-5H,2-3,6H2,1H3,(H,16,21)(H,17,18)(H,19,20)
• InChIKey: JKSMFJPADCBNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3,5-dichloro-4-methylphenyl)formamido]propanamido}acetic acid
• IUPAC Traditional name: {3-[(3,5-dichloro-4-methylphenyl)formamido]propanamido}acetic acid
• Synonyms: N-(3,5-dichloro-4-methylbenzoyl)-beta-alanylglycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2575562
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8442983
• LogD (pH = 7.4): -2.0559666
• Log P: 1.3787857
• Molar Refractivity: 78.2714 cm^3
• Polarizability: 29.83152 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: 1.7
• LOG S: -3.08
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6