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

• ChemBase ID: 192393
• Molecular Formular: C10H16N2O5
• Molecular Mass: 244.24444
• Monoisotopic Mass: 244.10592162
• SMILES: C(=O)(N[C@H](C(=O)O)CCC(=O)O)[C@H]1NCCC1
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1
• InChIKey: QLROSWPKSBORFJ-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248303
• PubChem CID: 194260

CALCULATED PROPERTIES

• Acid pKa: 3.3026152
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.843238
• LogD (pH = 7.4): -6.5397773
• Log P: -3.7319543
• Molar Refractivity: 56.1521 cm^3
• Polarizability: 22.379292 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds