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

• ChemBase ID: 102702
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C
• InChI: InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
• InChIKey: FELJDCNGZFDUNR-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-pyrrolidin-2-ylformamido]propanoic acid
• Synonyms: PRO-ALA; L-PROLYL-L-ALANINE

Database IDs

• CAS Number: 6422-36-2
• PubChem SID: 162089969
• PubChem CID: 6347578

CALCULATED PROPERTIES

• Acid pKa: 3.7132769
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1109028
• LogD (pH = 7.4): -3.1066725
• Log P: -3.1058507
• Molar Refractivity: 45.3617 cm^3
• Polarizability: 18.0676 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02102733

Crystalline