1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 105051
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: CC(C)C(N)C(=O)N1CCCC1C(=O)O
• Canonical SMILES: CC(C(C(=O)N1CCCC1C(=O)O)N)C
• InChI: InChI=1S/C10H18N2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8H,3-5,11H2,1-2H3,(H,14,15)
• InChIKey: GIAZPLMMQOERPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: VAL-PRO HYDROCHLORIDE

Database IDs

• CAS Number: 105931-64-4
• PubChem SID: 162091854
• PubChem CID: 5003412

CALCULATED PROPERTIES

• Acid pKa: 3.8554103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2243607
• LogD (pH = 7.4): -2.2468233
• Log P: -2.2197342
• Molar Refractivity: 54.4794 cm^3
• Polarizability: 21.71929 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02158281

Hydrochloride