chempirical

N2-[(1,1-Dimethylethoxy)carbonyl]-L-asparagine 4-nitrophenyl ester

C15H19N3O7CAS 4587-33-1353.33 g/mol

Open in Covalent MOL file
OONHH2NOOON+OO−
EsterNitro

Properties

Molecular formula
C15H19N3O7
Molar mass
353.33 g/mol
Exact mass
353.1223 Da
Melting point
180 °C
logP
2.52Crippen estimate
Polar surface area
155.3 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
4587-33-1
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=N)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey
IAPXDJMULQXGDD-NSHDSACASA-N
InChI
InChI=1S/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/t11-/m0/s1

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Names and synonyms

10 names
  • L-Asparagine, N2-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester
  • Asparagine, N2-carboxy-, N-tert-butyl p-nitrophenyl ester
  • p-Nitrophenyl Nα-tert-butoxycarbonyl-L-asparagine
  • N2-tert-Butyloxycarbonyl-L-asparagine p-nitrophenyl ester
  • N-(tert-Butoxycarbonyl)-L-asparagine p-nitrophenyl ester
  • N2-tert-Butoxycarbonyl-L-asparagine p-nitrophenyl ester
  • N-BOC-L-asparagine p-nitrophenyl ester
  • N-tert-Butoxycarbonylasparagine 4-nitrophenyl ester
  • (4-Nitrophenyl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
  • Asparagine, N2-carboxy-, N2-tert-butyl p-nitrophenyl ester, L-

Work with N2-[(1,1-Dimethylethoxy)carbonyl]-L-asparagine 4-nitrophenyl 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

N2-[(1,1-Dimethylethoxy)carbonyl]-L-glutamine 4-nitrophenyl ester15387-45-883 % similar N-(tert-Butoxycarbonyl)-L-phenylalanine P-nitrophenyl ester7535-56-071 % similar N2,N6-Bis[(1,1-dimethylethoxy)carbonyl]-L-lysine 4-nitrophenyl ester2592-19-069 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-alanine 4-nitrophenyl ester2483-49-068 % similar S-[(Acetylamino)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-cysteine 4-nitrophenyl ester58651-76-665 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine ethyl ester67630-00-658 % similar N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine33305-77-058 % similar tert-Butoxycarbonyl-L-asparagine7536-55-253 % similar

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

Elsewhere

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