methyl (2S)-2-amino-4-phenylbutanoate hydrochloride

• ChemBase ID: 159805
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c1(CC[C@@H](C(=O)OC)N)ccccc1.Cl
• Canonical SMILES: COC(=O)[C@H](CCc1ccccc1)N.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H/t10-;/m0./s1
• InChIKey: PZKOPSSMUBBHMM-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-4-phenylbutanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-4-phenylbutanoate hydrochloride
• Synonyms: L-Homophenylalanine Methyl Ester Hydrochloride; (αS)-α-Amino-benzenebutanoic Acid Methyl Ester Hydrochloride; (2S)-2-Amino-benzenebutanoic Acid Methyl Ester Hydrochloride

Database IDs

• CAS Number: 60425-49-2
• PubChem SID: 162253940
• PubChem CID: 69121669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.05692544
• LogD (pH = 7.4): 1.4405493
• Log P: 1.6680778
• Molar Refractivity: 54.4864 cm^3
• Polarizability: 21.825499 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Ethanol; Water
• Apperance: White Solild