2-(cyclopropylformamido)pentanedioic acid

• ChemBase ID: 257006
• Molecular Formular: C9H13NO5
• Molecular Mass: 215.20322
• Monoisotopic Mass: 215.07937252
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)O)C1CC1
• Canonical SMILES: OC(=O)C(NC(=O)C1CC1)CCC(=O)O
• InChI: InChI=1S/C9H13NO5/c11-7(12)4-3-6(9(14)15)10-8(13)5-1-2-5/h5-6H,1-4H2,(H,10,13)(H,11,12)(H,14,15)
• InChIKey: POVFRDAZPYIGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylformamido)pentanedioic acid
• IUPAC Traditional name: 2-(cyclopropylformamido)pentanedioic acid
• Synonyms: 2-[(cyclopropylcarbonyl)amino]pentanedioic acid

Database IDs

• MDL Number: MFCD09359151
• PubChem SID: 164312916
• PubChem CID: 17565333

CALCULATED PROPERTIES

• Acid pKa: 3.484457
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5399578
• LogD (pH = 7.4): -6.6928215
• Log P: -0.3332192
• Molar Refractivity: 48.1307 cm^3
• Polarizability: 19.045502 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.912

Product Information

• Purity: 95%