2-{[3-(2-butylpyrrolidine-1-carbonyl)phenyl]amino}acetic acid

• ChemBase ID: 632592
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N1C(CCC1)CCCC)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: CCCCC1CCCN1C(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-2-3-8-15-9-5-10-19(15)17(22)13-6-4-7-14(11-13)18-12-16(20)21/h4,6-7,11,15,18H,2-3,5,8-10,12H2,1H3,(H,20,21)
• InChIKey: RMEFHLZELFDHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-butylpyrrolidine-1-carbonyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[3-(2-butylpyrrolidine-1-carbonyl)phenyl]amino}acetic acid
• Synonyms: ({3-[(2-butylpyrrolidin-1-yl)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3127177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62038064
• LogD (pH = 7.4): -0.8405551
• Log P: 1.7204753
• Molar Refractivity: 86.894 cm^3
• Polarizability: 32.50887 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -3.86
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7