methyl 2-(2-amino-3-phenylpropanamido)-4-methylpentanoate hydrochloride

• ChemBase ID: 14173
• Molecular Formular: C16H25ClN2O3
• Molecular Mass: 328.8343
• Monoisotopic Mass: 328.15537035
• SMILES: C(NC(=O)C(N)Cc1ccccc1)(C(=O)OC)CC(C)C.Cl
• Canonical SMILES: COC(=O)C(NC(=O)C(Cc1ccccc1)N)CC(C)C.Cl
• InChI: InChI=1S/C16H24N2O3.ClH/c1-11(2)9-14(16(20)21-3)18-15(19)13(17)10-12-7-5-4-6-8-12;/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19);1H
• InChIKey: LAVAEIMNEDGORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-amino-3-phenylpropanamido)-4-methylpentanoate hydrochloride
• IUPAC Traditional name: methyl 2-(2-amino-3-phenylpropanamido)-4-methylpentanoate hydrochloride
• Synonyms: 2-(2-Amino-3-phenyl-propionylamino)-4-methyl-pentanoic acid methyl ester hydrochloride

Database IDs

• MDL Number: MFCD06799751
• PubChem SID: 160977480
• PubChem CID: 11958761

CALCULATED PROPERTIES

• Acid pKa: 12.574143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45539635
• LogD (pH = 7.4): 1.2383897
• Log P: 1.9411002
• Molar Refractivity: 80.8564 cm^3
• Polarizability: 32.242672 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false