2-(3-aminopropanamido)-4-methylpentanoic acid

• ChemBase ID: 102278
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: CC(C)CC(NC(=O)CCN)C(=O)O
• Canonical SMILES: NCCC(=O)NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C9H18N2O3/c1-6(2)5-7(9(13)14)11-8(12)3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: YVFFCSSMTOXAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropanamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(3-aminopropanamido)-4-methylpentanoic acid
• Synonyms: β-ALA-LEU

Database IDs

• PubChem SID: 162105665
• PubChem CID: 2079

CALCULATED PROPERTIES

• Acid pKa: 3.960702
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4652565
• LogD (pH = 7.4): -2.4627182
• Log P: -2.4583144
• Molar Refractivity: 51.6738 cm^3
• Polarizability: 20.603012 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02100941

Crystalline
Purity: 99%