(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 105524
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C
• InChI: InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1
• InChIKey: WPWUFUBLGADILS-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: L-ALANYL-L-PROLINE

Database IDs

• CAS Number: 13485-59-1
• EC Number: 236-795-8
• PubChem SID: 162093623
• PubChem CID: 83525

CALCULATED PROPERTIES

• Acid pKa: 3.7063227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.109759
• LogD (pH = 7.4): -3.1442177
• Log P: -3.1070027
• Molar Refractivity: 45.4838 cm^3
• Polarizability: 18.0676 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02190771

Crystalline