2-(carbamoylamino)-4-methylpentanoic acid

• ChemBase ID: 11455
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)N
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)N)C
• InChI: InChI=1S/C7H14N2O3/c1-4(2)3-5(6(10)11)9-7(8)12/h4-5H,3H2,1-2H3,(H,10,11)(H3,8,9,12)
• InChIKey: JUIBQJHHPDRAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-4-methylpentanoic acid
• IUPAC Traditional name: DL-leucine, N-(aminocarbonyl)-
• Synonyms: 4-Methyl-2-ureido-pentanoic acid

Database IDs

• CAS Number: 42534-05-4
• MDL Number: MFCD03006190
• PubChem SID: 160974762
• PubChem CID: 458590

CALCULATED PROPERTIES

• Acid pKa: 4.1155505
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.238211
• LogD (pH = 7.4): -2.9283998
• Log P: 0.1606999
• Molar Refractivity: 42.2914 cm^3
• Polarizability: 16.58832 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.63

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds