2-(2-aminoacetamido)-4-methylpentanoic acid

• ChemBase ID: 102489
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: CC(C)CC(NC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: DKEXFJVMVGETOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(2-aminoacetamido)-4-methylpentanoic acid
• Synonyms: Gly-DL-Leu; GLYCYL-DL-LEUCINE; GLY-LEU; 2-(2-AMinoacetaMido)-4-Methylpentanoic acid

Database IDs

• CAS Number: 688-13-1; 688-14-2; 869-19-2
• EC Number: 212-785-9; 211-701-8
• PubChem SID: 162088112
• PubChem CID: 102468

CALCULATED PROPERTIES

• Acid pKa: 3.893318
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6977277
• LogD (pH = 7.4): -2.756546
• Log P: -2.693757
• Molar Refractivity: 46.9744 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

Product Information

• Purity: 97%
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05213560

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157261

Crystalline

MP Biomedicals - 02101879

Crystalline