2-(2-amino-4-methylpentanamido)propanoic acid

• ChemBase ID: 132075
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: CC(C)CC(C(=O)NC(C)C(=O)O)N
• Canonical SMILES: NC(C(=O)NC(C(=O)O)C)CC(C)C
• InChI: InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)
• InChIKey: HSQGMTRYSIHDAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methylpentanamido)propanoic acid
• IUPAC Traditional name: leu-ala
• Synonyms: DL-Leu-DL-Ala

Database IDs

• CAS Number: 5060-46-8
• MDL Number: MFCD00063131
• PubChem SID: 162226352; 24896375
• PubChem CID: 259321

CALCULATED PROPERTIES

• Acid pKa: 3.9638636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1318178
• LogD (pH = 7.4): -2.1575065
• Log P: -2.1258256
• 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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter