chempirical

4-Nitro-L-phenylalanine ethyl ester hydrochloride

C11H15ClN2O4CAS 58816-66-3274.70 g/mol

Open in Covalent MOL file
OOH2NN+OO−HCl
EsterNitroPrimary amine

Properties

Molecular formula
C11H15ClN2O4
Molar mass
274.70 g/mol
Exact mass
274.0720 Da
Melting point
177–180 °C
logP
1.45Crippen estimate
Polar surface area
95.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
58816-66-3
SMILES
CCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIKey
HHZUMTWHYNIFOC-PPHPATTJSA-N
InChI
InChI=1S/C11H14N2O4.ClH/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;1H/t10-;/m0./s1

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Names and synonyms

2 names
  • L-Phenylalanine, 4-nitro-, ethyl ester, hydrochloride (1:1)
  • L-Phenylalanine, 4-nitro-, ethyl ester, monohydrochloride

Work with 4-Nitro-L-phenylalanine ethyl ester hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 4-nitro-L-phenylalaninate hydrochloride17193-40-775 % similar Phenylalanine ethyl ester hydrochloride3182-93-266 % similar D-Tyrosine, ethyl ester, hydrochloride (1:1)23234-43-765 % similar Ethyl L-tyrosinate hydrochloride4089-07-065 % similar DL-p-Chlorophenylalanine ethyl ester hydrochloride52031-05-765 % similar L-Tyrosine ethyl ester949-67-759 % similar 4-Nitro-dl-phenylalanine2922-40-956 % similar P-Nitro-D-phenylalanine56613-61-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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