3-amino-4-methylpentanoic acid

• ChemBase ID: 35857
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(C(=O)O)C(N)C(C)C
• Canonical SMILES: NC(C(C)C)CC(=O)O
• InChI: InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
• InChIKey: GLUJNGJDHCTUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylpentanoic acid
• IUPAC Traditional name: β-2-amino-4-methylvaleric acid; 3-amino-4-methylpentanoic acid
• Synonyms: 3-Amino-4-methylpentanoic acid; (±)-3-Amino-4-methylpentanoic acid; (±)-3-Amino-4-methylvaleric acid; DL-β-Leucine; 3-Amino-4-methyl-pentanoic acid; (±)-3-氨基-4-甲基戊酸; DL-β-亮氨酸

Database IDs

• CAS Number: 5699-54-7
• MDL Number: MFCD00800505
• Beilstein Number: 1747371
• PubChem SID: 24850830; 160999164
• PubChem CID: 193411

CALCULATED PROPERTIES

• Acid pKa: 4.389496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8956381
• LogD (pH = 7.4): -1.8694875
• Log P: -1.8698627
• Molar Refractivity: 34.1172 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; ≥98.0% (NT); 97%
• Empirical Formula (Hill Notation): C6H13NO2

DETAILS

Sigma Aldrich - 17988

Packaging
1 g in poly tube
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 17988.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.