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35858-81-2 molecular structure
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benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

ChemBase ID: 104770
Molecular Formular: C18H19ClN2O2
Molecular Mass: 330.80866
Monoisotopic Mass: 330.11350554
SMILES and InChIs

SMILES:
Cl.N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)OCc1ccccc1
Canonical SMILES:
N[C@H](C(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2.Cl
InChI:
InChI=1S/C18H18N2O2.ClH/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17;/h1-9,11,16,20H,10,12,19H2;1H/t16-;/m0./s1
InChIKey:
DOKDMGOWZOTZRA-NTISSMGPSA-N

Cite this record

CBID:104770 http://www.chembase.cn/molecule-104770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
IUPAC Traditional name
benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
Synonyms
L-TRYPTOPHAN BENZYL ESTER HYDROCHLORIDE
CAS Number
35858-81-2
EC Number
252-765-7
PubChem SID
162091702
PubChem CID
45073232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02157155 external link Add to cart Please log in.
Data Source Data ID
PubChem 45073232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.14567  H Acceptors
H Donor LogD (pH = 5.5) 1.6240561 
LogD (pH = 7.4) 2.9234633  Log P 3.046744 
Molar Refractivity 85.5845 cm3 Polarizability 34.82217 Å3
Polar Surface Area 68.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02157155 external link
Hydrochloride

REFERENCES

REFERENCES

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PATENTS

PATENTS

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