2-[2-(2-aminoacetamido)-4-methylpentanamido]propanoic acid

• ChemBase ID: 155378
• Molecular Formular: C11H21N3O4
• Molecular Mass: 259.30214
• Monoisotopic Mass: 259.15320617
• SMILES: CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)CN
• Canonical SMILES: NCC(=O)NC(C(=O)NC(C(=O)O)C)CC(C)C
• InChI: InChI=1S/C11H21N3O4/c1-6(2)4-8(14-9(15)5-12)10(16)13-7(3)11(17)18/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)
• InChIKey: PAWIVEIWWYGBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)-4-methylpentanamido]propanoic acid
• IUPAC Traditional name: 2-[2-(2-aminoacetamido)-4-methylpentanamido]propanoic acid
• Synonyms: Gly-DL-Leu-DL-Ala

Database IDs

• CAS Number: 78681-93-3
• MDL Number: MFCD00045879
• PubChem SID: 162249516; 24895117
• PubChem CID: 5121956

CALCULATED PROPERTIES

• Acid pKa: 3.78292
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.2307963
• LogD (pH = 7.4): -3.3486814
• Log P: -3.2301552
• Molar Refractivity: 64.2718 cm^3
• Polarizability: 25.54827 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C11H21N3O4

DETAILS

Sigma Aldrich - G3254

Amino Acid Sequence
Gly-Leu-Ala