3-amino-1-{[1-(5-carboxy-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 652443
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: n1(c(cc(c1C)CN1CC(C(=O)O)(CC1)N)C)c1cc(C(=O)O)ccc1C
• Canonical SMILES: OC(=O)c1ccc(c(c1)n1c(C)cc(c1C)CN1CCC(C1)(N)C(=O)O)C
• InChI: InChI=1S/C20H25N3O4/c1-12-4-5-15(18(24)25)9-17(12)23-13(2)8-16(14(23)3)10-22-7-6-20(21,11-22)19(26)27/h4-5,8-9H,6-7,10-11,21H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: GMXZNFPJRGSKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[1-(5-carboxy-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[1-(5-carboxy-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-{[1-(5-carboxy-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6612072
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6820091
• LogD (pH = 7.4): -3.2015297
• Log P: -1.5049769
• Molar Refractivity: 113.5907 cm^3
• Polarizability: 39.81019 Å^3
• Polar Surface Area: 108.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.89
• LOG S: -6.45
• Polar Surface Area: 108.79 Å^2
• Rotatable Bonds: 5