2-(2-aminoacetamido)-3-methylpentanoic acid

• ChemBase ID: 102488
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: CCC(C)C(NC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(CC)C)C(=O)O
• InChI: InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: KGVHCTWYMPWEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-3-methylpentanoic acid
• IUPAC Traditional name: 2-(2-aminoacetamido)-3-methylpentanoic acid
• Synonyms: GLY-ILE

Database IDs

• CAS Number: 19461-38-2
• EC Number: 243-085-1
• PubChem SID: 162088139
• PubChem CID: 259613

CALCULATED PROPERTIES

• Acid pKa: 3.8896205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6197379
• LogD (pH = 7.4): -2.6786299
• Log P: -2.6158175
• Molar Refractivity: 46.8974 cm^3
• Polarizability: 18.775614 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02101876

Crystalline