(2S)-2-[(2-chloro-5-acetamidophenyl)formamido]-2-cyclopropylacetic acid

• ChemBase ID: 690561
• Molecular Formular: C14H15ClN2O4
• Molecular Mass: 310.7329
• Monoisotopic Mass: 310.07203465
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N[C@@H](C1CC1)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N[C@@H](C1CC1)C(=O)O)Cl
• InChI: InChI=1S/C14H15ClN2O4/c1-7(18)16-9-4-5-11(15)10(6-9)13(19)17-12(14(20)21)8-2-3-8/h4-6,8,12H,2-3H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t12-/m0/s1
• InChIKey: QYYYMXUFGFHHMS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-chloro-5-acetamidophenyl)formamido]-2-cyclopropylacetic acid
• IUPAC Traditional name: (S)-[(2-chloro-5-acetamidophenyl)formamido](cyclopropyl)acetic acid
• Synonyms: (2S)-{[5-(acetylamino)-2-chlorobenzoyl]amino}(cyclopropyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2435071
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.87650055
• LogD (pH = 7.4): -2.0776358
• Log P: 1.3598341
• Molar Refractivity: 77.4728 cm^3
• Polarizability: 29.06128 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.97
• LOG S: -2.3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5