(2S)-2-[(2S)-pyrrolidin-2-ylformamido]butanedioic acid

• ChemBase ID: 191464
• Molecular Formular: C9H14N2O5
• Molecular Mass: 230.21786
• Monoisotopic Mass: 230.09027156
• SMILES: C(=O)(N[C@@H](CC(=O)O)C(=O)O)[C@H]1NCCC1
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1
• 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)/t5-,6-/m0/s1
• InChIKey: GLEOIKLQBZNKJZ-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-pyrrolidin-2-ylformamido]butanedioic acid
• IUPAC Traditional name: (2S)-2-[(2S)-pyrrolidin-2-ylformamido]butanedioic acid

Database IDs

• PubChem SID: 164247374
• PubChem CID: 7079450

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

Product Information

• Classification: Derivatives & analogs of Natural Compounds