2-[2-(2-amino-4-methylpentanamido)-4-methylpentanamido]-4-methylpentanoic acid

• ChemBase ID: 104239
• Molecular Formular: C18H35N3O4
• Molecular Mass: 357.4882
• Monoisotopic Mass: 357.26275662
• SMILES: CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)C(CC(C)C)N)C
• InChI: InChI=1S/C18H35N3O4/c1-10(2)7-13(19)16(22)20-14(8-11(3)4)17(23)21-15(18(24)25)9-12(5)6/h10-15H,7-9,19H2,1-6H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: DNDWZFHLZVYOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-4-methylpentanamido)-4-methylpentanamido]-4-methylpentanoic acid
• IUPAC Traditional name: leu-leu-leu
• Synonyms: Leu-Leu-Leu; LEU-LEU-LEU

Database IDs

• CAS Number: 10329-75-6
• MDL Number: MFCD00038309
• PubChem SID: 162091443; 24896267
• PubChem CID: 259327

CALCULATED PROPERTIES

• Acid pKa: 3.85007
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.15681219
• LogD (pH = 7.4): -0.2175705
• Log P: -0.15343833
• Molar Refractivity: 96.1129 cm^3
• Polarizability: 38.363865 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02155214

Crystalline

Sigma Aldrich - L0879

Amino Acid Sequence
Leu-Leu-Leu