2-amino-N-(1-carbamoyl-3-methylbutyl)-4-methylpentanamide hydrochloride

• ChemBase ID: 104238
• Molecular Formular: C12H26ClN3O2
• Molecular Mass: 279.80674
• Monoisotopic Mass: 279.17135477
• SMILES: Cl.CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)N
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)N)CC(C)C)N)C.Cl
• InChI: InChI=1S/C12H25N3O2.ClH/c1-7(2)5-9(13)12(17)15-10(11(14)16)6-8(3)4;/h7-10H,5-6,13H2,1-4H3,(H2,14,16)(H,15,17);1H
• InChIKey: FEDQBHHEYDUKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1-carbamoyl-3-methylbutyl)-4-methylpentanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(1-carbamoyl-3-methylbutyl)-4-methylpentanamide hydrochloride
• Synonyms: LEU-LEU AMIDE; Leu-Leu amide hydrochloride

Database IDs

• CAS Number: 73237-75-9
• MDL Number: MFCD00136509
• PubChem SID: 24896490; 162093060
• PubChem CID: 16219591

CALCULATED PROPERTIES

• Acid pKa: 13.021888
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.90154
• LogD (pH = 7.4): -0.21740153
• Log P: 0.5860474
• Molar Refractivity: 66.9641 cm^3
• Polarizability: 26.781559 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 7
• 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 - 02155213

Hydrochloride