2-{[(2S)-4-hydroxypyrrolidin-2-yl]formamido}acetic acid

• ChemBase ID: 107326
• Molecular Formular: C7H12N2O4
• Molecular Mass: 188.18118
• Monoisotopic Mass: 188.07970687
• SMILES: OC1CN[C@@H](C1)C(=O)NCC(=O)O
• Canonical SMILES: OC1CN[C@@H](C1)C(=O)NCC(=O)O
• InChI: InChI=1S/C7H12N2O4/c10-4-1-5(8-2-4)7(13)9-3-6(11)12/h4-5,8,10H,1-3H2,(H,9,13)(H,11,12)/t4?,5-/m0/s1
• InChIKey: WFDSWNXTPKLLOT-AKGZTFGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S)-4-hydroxypyrrolidin-2-yl]formamido}acetic acid
• IUPAC Traditional name: {[(2S)-4-hydroxypyrrolidin-2-yl]formamido}acetic acid
• Synonyms: L-HYDROXYPROLYGLYCINE

Database IDs

• CAS Number: 7672-35-7
• PubChem SID: 162093496
• PubChem CID: 45256209

CALCULATED PROPERTIES

• Acid pKa: 3.478678
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.8248253
• LogD (pH = 7.4): -4.828894
• Log P: -4.8227015
• Molar Refractivity: 42.1857 cm^3
• Polarizability: 16.943102 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203339

MP Biomedicals Rare Chemical collection