chempirical

N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine ethyl ester

C16H22N2O6CAS 67630-00-6338.36 g/mol

Open in Covalent MOL file
OON+OO−NHOO
EsterNitro

Properties

Molecular formula
C16H22N2O6
Molar mass
338.36 g/mol
Exact mass
338.1478 Da
logP
2.80Crippen estimate
Polar surface area
111.3 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
67630-00-6
SMILES
CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N=C(O)OC(C)(C)C
InChIKey
KVEDDVRFINSSND-ZDUSSCGKSA-N
InChI
InChI=1S/C16H22N2O6/c1-5-23-14(19)13(17-15(20)24-16(2,3)4)10-11-6-8-12(9-7-11)18(21)22/h6-9,13H,5,10H2,1-4H3,(H,17,20)/t13-/m0/s1

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Names and synonyms

3 names
  • L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-nitro-, ethyl ester
  • (S)-Ethyl 2-(tert-butoxycarbonylamino)-3-(4-nitrophenyl)propanoate
  • (S)-Ethyl 2-((tert-butoxycarbonyl)amino)-3-(4-nitrophenyl)propanoate

Work with N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine ethyl ester

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

N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine33305-77-074 % similar N-(tert-Butoxycarbonyl)-L-phenylalanine P-nitrophenyl ester7535-56-071 % similar N2,N6-Bis[(1,1-dimethylethoxy)carbonyl]-L-lysine 4-nitrophenyl ester2592-19-059 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-L-asparagine 4-nitrophenyl ester4587-33-158 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-alanine 4-nitrophenyl ester2483-49-057 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-L-glutamine 4-nitrophenyl ester15387-45-857 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-ethyl-L-tyrosine76757-91-054 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-ethyl-D-tyrosine76757-92-154 % similar

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

Elsewhere

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