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

• ChemBase ID: 133423
• Molecular Formular: C10H19ClN2O3
• Molecular Mass: 250.72246
• Monoisotopic Mass: 250.10842016
• SMILES: CC(C)C(C(=O)N1CCCC1C(=O)O)N.Cl
• Canonical SMILES: CC(C(C(=O)N1CCCC1C(=O)O)N)C.Cl
• InChI: InChI=1S/C10H18N2O3.ClH/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);1H
• InChIKey: IIQAHNBGJJXSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: Val-Pro hydrochloride

Database IDs

• CAS Number: 105931-64-4
• MDL Number: MFCD00191045
• PubChem SID: 24900768; 162227700
• PubChem CID: 16220098

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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C