2-(2-amino-4-methylpentanamido)acetic acid

• ChemBase ID: 102563
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: CC(C)CC(N)C(=O)NCC(=O)O
• Canonical SMILES: CC(CC(C(=O)NCC(=O)O)N)C
• InChI: InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)
• InChIKey: LESXFEZIFXFIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methylpentanamido)acetic acid
• IUPAC Traditional name: (2-amino-4-methylpentanamido)acetic acid
• Synonyms: DL-Leu-Gly; LEU-GLY; DL-LEU-GLY

Database IDs

• CAS Number: 615-82-7; 686-50-0
• EC Number: 210-449-6; 211-688-9
• MDL Number: MFCD00021729
• PubChem SID: 162088700
• PubChem CID: 79070

CALCULATED PROPERTIES

• Acid pKa: 3.943141
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7002342
• LogD (pH = 7.4): -2.726365
• Log P: -2.6945624
• 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

Physical Property

• Melting Point: 245°C

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02102174

Purity: 99%
Crystalline

MP Biomedicals - 02155199

Crystalline