2-[(5E)-5-(cyanoimino)-1-propylpyrrolidin-2-yl]acetic acid

• ChemBase ID: 177035
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: C1(CC/C(=N\C#N)/N1CCC)CC(=O)O
• Canonical SMILES: CCCN1C(CC/C/1=N\C#N)CC(=O)O
• InChI: InChI=1S/C10H15N3O2/c1-2-5-13-8(6-10(14)15)3-4-9(13)12-7-11/h8H,2-6H2,1H3,(H,14,15)/b12-9+
• InChIKey: KCOJDKVSQPUYKY-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5E)-5-(cyanoimino)-1-propylpyrrolidin-2-yl]acetic acid
• IUPAC Traditional name: [(5E)-5-(cyanoimino)-1-propylpyrrolidin-2-yl]acetic acid
• Synonyms: rac N-Propyl-2-cyanimidopyrrolidine-5-acetic Acid

Database IDs

• PubChem SID: 164232945
• PubChem CID: 71751843

CALCULATED PROPERTIES

• Acid pKa: 3.064632
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6281395
• LogD (pH = 7.4): -2.782155
• Log P: -0.4384286
• Molar Refractivity: 55.1921 cm^3
• Polarizability: 20.701921 Å^3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P835150

A potent peptidic renin inhibitor.