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213547-79-6 molecular structure
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methyl (2S)-2-amino-3-(2H5)phenylpropanoate hydrochloride

ChemBase ID: 176509
Molecular Formular: C10H14ClNO2
Molecular Mass: 215.67666
Monoisotopic Mass: 215.07130637
SMILES and InChIs

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

Cite this record

CBID:176509 http://www.chembase.cn/molecule-176509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
213547-79-6
PubChem SID
164232419
PubChem CID
71751594

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P319428 external link Add to cart
PubChem 71751594 external link
Data Source Data ID Price
TRC
P319428 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.24576107  LogD (pH = 7.4) 1.087451 
Log P 1.2235091  Molar Refractivity 49.8854 cm3
Polarizability 20.004545 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P319428 external link
Protected (S) enantiomer of the amino acid Phenylalanine.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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