2-(2-amino-3-hydroxypropanamido)-4-methylpentanamide hydrochloride

• ChemBase ID: 12492
• Molecular Formular: C9H20ClN3O3
• Molecular Mass: 253.7264
• Monoisotopic Mass: 253.1193192
• SMILES: O=C(NC(CC(C)C)C(=O)N)C(CO)N.Cl
• Canonical SMILES: OCC(C(=O)NC(C(=O)N)CC(C)C)N.Cl
• InChI: InChI=1S/C9H19N3O3.ClH/c1-5(2)3-7(8(11)14)12-9(15)6(10)4-13;/h5-7,13H,3-4,10H2,1-2H3,(H2,11,14)(H,12,15);1H
• InChIKey: BGRCNCMWFGTCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-hydroxypropanamido)-4-methylpentanamide hydrochloride
• IUPAC Traditional name: 2-(2-amino-3-hydroxypropanamido)-4-methylpentanamide hydrochloride
• Synonyms: 2-(2-Amino-3-hydroxy-propionylamino)-4-methyl-pentanoic acid amide hydrochloride

Database IDs

• MDL Number: MFCD06799738
• PubChem SID: 160975799
• PubChem CID: 45074796

CALCULATED PROPERTIES

• Acid pKa: 12.66201
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.7244892
• LogD (pH = 7.4): -2.0959876
• Log P: -1.7149727
• Molar Refractivity: 54.8342 cm^3
• Polarizability: 21.933592 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false