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34276-53-4 molecular structure
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ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate

ChemBase ID: 287238
Molecular Formular: C11H14N2O4
Molecular Mass: 238.23986
Monoisotopic Mass: 238.09535694
SMILES and InChIs

SMILES:
N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N
InChI:
InChI=1S/C11H14N2O4/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m0/s1
InChIKey:
BNIKYBDDYIQCEB-JTQLQIEISA-N

Cite this record

CBID:287238 http://www.chembase.cn/molecule-287238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
IUPAC Traditional name
ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
Synonyms
Ethyl 4-nitro-L-phenylalanine
CAS Number
34276-53-4
PubChem SID
180672769
PubChem CID
6453711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD128954 Please log in.
Data Source Data ID
PubChem 6453711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.12682833  LogD (pH = 7.4) 1.4045025 
Log P 1.5203012  Molar Refractivity 60.9545 cm3
Polarizability 23.731909 Å3 Polar Surface Area 95.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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