2-(pyrrolidin-2-ylformamido)butanedioic acid

• ChemBase ID: 104549
• Molecular Formular: C9H14N2O5
• Molecular Mass: 230.21786
• Monoisotopic Mass: 230.09027156
• SMILES: OC(=O)CC(NC(=O)C1CCCN1)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)NC(=O)C1CCCN1
• InChI: InChI=1S/C9H14N2O5/c12-7(13)4-6(9(15)16)11-8(14)5-2-1-3-10-5/h5-6,10H,1-4H2,(H,11,14)(H,12,13)(H,15,16)
• InChIKey: GLEOIKLQBZNKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-ylformamido)butanedioic acid
• IUPAC Traditional name: 2-(pyrrolidin-2-ylformamido)butanedioic acid
• Synonyms: PRO-ASP

Database IDs

• CAS Number: 85227-98-1
• PubChem SID: 162093086
• PubChem CID: 3838871

CALCULATED PROPERTIES

• Acid pKa: 3.3272998
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.2134056
• LogD (pH = 7.4): -5.9166646
• Log P: -3.8364897
• Molar Refractivity: 51.3971 cm^3
• Polarizability: 20.568924 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C