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

• ChemBase ID: 837096
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N1CCCC1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C13H16N2O3/c16-12(17)9-14-11-6-2-1-5-10(11)13(18)15-7-3-4-8-15/h1-2,5-6,14H,3-4,7-9H2,(H,16,17)
• InChIKey: BVZLQYSSKWPSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyrrolidine-1-carbonyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[2-(pyrrolidine-1-carbonyl)phenyl]amino}acetic acid
• Synonyms: {[2-(pyrrolidin-1-ylcarbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.095829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14106718
• LogD (pH = 7.4): -1.8232493
• Log P: 1.2777971
• Molar Refractivity: 68.7492 cm^3
• Polarizability: 25.171297 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.76
• LOG S: -1.66
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4