methyl 2-(carbamoylamino)-4-methylpentanoate

• ChemBase ID: 274965
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: C(=O)(NC(C(=O)OC)CC(C)C)N
• Canonical SMILES: COC(=O)C(NC(=O)N)CC(C)C
• InChI: InChI=1S/C8H16N2O3/c1-5(2)4-6(7(11)13-3)10-8(9)12/h5-6H,4H2,1-3H3,(H3,9,10,12)
• InChIKey: GKFBVOCPZHEMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(carbamoylamino)-4-methylpentanoate
• IUPAC Traditional name: methyl 2-(carbamoylamino)-4-methylpentanoate
• Synonyms: methyl 2-(carbamoylamino)-4-methylpentanoate

Database IDs

• MDL Number: MFCD12144047
• PubChem SID: 164330875
• PubChem CID: 43403814

CALCULATED PROPERTIES

• Acid pKa: 14.943702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.30659395
• LogD (pH = 7.4): 0.30659395
• Log P: 0.30659395
• Molar Refractivity: 47.0605 cm^3
• Polarizability: 18.647123 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%