2-(2-amino-4-methylpentanamido)-4-carbamoylbutanoic acid hydrochloride

• ChemBase ID: 183552
• Molecular Formular: C11H22ClN3O4
• Molecular Mass: 295.76308
• Monoisotopic Mass: 295.12988388
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)N)C(CC(C)C)N.Cl
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)O)CCC(=O)N)N)C.Cl
• InChI: InChI=1S/C11H21N3O4.ClH/c1-6(2)5-7(12)10(16)14-8(11(17)18)3-4-9(13)15;/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18);1H
• InChIKey: VJUGZBYUSZLWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methylpentanamido)-4-carbamoylbutanoic acid hydrochloride
• IUPAC Traditional name: D-glutamine, N2-L-leucyl- hydrochloride

Database IDs

• PubChem SID: 164239462
• PubChem CID: 52993315

CALCULATED PROPERTIES

• Acid pKa: 3.7778904
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.2892866
• LogD (pH = 7.4): -3.3184886
• Log P: -3.285709
• Molar Refractivity: 64.0809 cm^3
• Polarizability: 25.54827 Å^3
• Polar Surface Area: 135.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds