methyl (2S)-2-amino-3-[4-(benzyloxy)phenyl]propanoate hydrochloride

• ChemBase ID: 288440
• Molecular Formular: C17H20ClNO3
• Molecular Mass: 321.7986
• Monoisotopic Mass: 321.11317119
• SMILES: N[C@@H](Cc1ccc(cc1)OCc1ccccc1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)OCc1ccccc1)N.Cl
• InChI: InChI=1S/C17H19NO3.ClH/c1-20-17(19)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m0./s1
• InChIKey: IQKXGACPIPNLEL-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-[4-(benzyloxy)phenyl]propanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-[4-(benzyloxy)phenyl]propanoate hydrochloride
• Synonyms: H-Tyr(Bzl)-Ome HCl

Database IDs

• CAS Number: 34805-17-9
• MDL Number: MFCD00080888
• PubChem SID: 180673971
• PubChem CID: 12616037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.300362
• LogD (pH = 7.4): 2.6482325
• Log P: 2.7903109
• Molar Refractivity: 80.9612 cm^3
• Polarizability: 32.093323 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%