2-(2-aminopropanamido)-3-methylbutanoic acid

• ChemBase ID: 153492
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: CC(C)C(C(=O)O)NC(=O)C(C)N
• Canonical SMILES: CC(C(=O)NC(C(=O)O)C(C)C)N
• InChI: InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)
• InChIKey: LIWMQSWFLXEGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopropanamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(2-aminopropanamido)-3-methylbutanoic acid
• Synonyms: DL-Ala-DL-Val

Database IDs

• CAS Number: 1999-46-8
• MDL Number: MFCD00038163
• PubChem SID: 162247631
• PubChem CID: 137276

CALCULATED PROPERTIES

• Acid pKa: 3.8897681
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4970655
• LogD (pH = 7.4): -2.5279624
• Log P: -2.4922657
• Molar Refractivity: 46.7903 cm^3
• Polarizability: 18.775614 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C8H16N2O3