methyl (2S)-2-amino-3-(2H5)phenylpropanoate hydrochloride

• ChemBase ID: 176509
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)([C@H](Cc1ccccc1)N)OC.Cl
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H/t9-;/m0./s1
• InChIKey: SWVMLNPDTIFDDY-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(^2H₅)phenylpropanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-(^2H₅)phenylpropanoate hydrochloride
• Synonyms: (S)-Phenylalanine-d5 Methyl Ester Hydrochloride; Methyl (S)-Phenylalaninate-d5 Hydrochloride; Methyl L-Phenylalaninate-d5 Hydrochloride; NSC 194642-d5; L-Phenylalanine-d5 Methyl Ester Hydrochloride

Database IDs

• CAS Number: 213547-79-6
• PubChem SID: 164232419
• PubChem CID: 71751594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24576107
• LogD (pH = 7.4): 1.087451
• Log P: 1.2235091
• Molar Refractivity: 49.8854 cm^3
• Polarizability: 20.004545 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - P319428

Protected (S) enantiomer of the amino acid Phenylalanine.

REFERENCES

• Zhu, P., et al.: Bioorg. Med. Chem. Lett., 19, 6966 (2009)
• Cramer, B., et al.: Bioorg. Med. Chem., 18, 343 (2009)