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

• ChemBase ID: 102139
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: CC(C)CC(NC(=O)C(C)N)C(=O)O
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(N)C)C
• InChI: InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)
• InChIKey: RDIKFPRVLJLMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopropanamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(2-aminopropanamido)-4-methylpentanoic acid
• Synonyms: DL-Ala-DL-Leu; ALA-LEU

Database IDs

• CAS Number: 1999-42-4; 3303-34-2
• EC Number: 221-977-1
• MDL Number: MFCD00025555
• PubChem SID: 162089544; 24891395
• PubChem CID: 259583

CALCULATED PROPERTIES

• Acid pKa: 3.959772
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1315162
• LogD (pH = 7.4): -2.160929
• Log P: -2.1256979
• Molar Refractivity: 51.4683 cm^3
• Polarizability: 20.603012 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C9H18N2O3

DETAILS

MP Biomedicals - 02100316

Crystalline