(2S)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanoic acid

• ChemBase ID: 132156
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H]1CCC(=O)N1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C8H12N2O4/c1-4(8(13)14)9-7(12)5-2-3-6(11)10-5/h4-5H,2-3H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t4-,5-/m0/s1
• InChIKey: YIJVJUARZXCJJP-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanoic acid
• Synonyms: pGlu-Ala

Database IDs

• CAS Number: 21282-08-6
• MDL Number: MFCD00037886
• PubChem SID: 162226433
• PubChem CID: 159907

CALCULATED PROPERTIES

• Acid pKa: 3.6906886
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2339928
• LogD (pH = 7.4): -4.7354393
• Log P: -1.4261887
• Molar Refractivity: 45.3852 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3