chempirical

N-[(1,1-Dimethylethoxy)carbonyl]-L-alanine 4-nitrophenyl ester

C14H18N2O6CAS 2483-49-0310.31 g/mol

Open in Covalent MOL file
NHOOOON+OO−
EsterNitro

Properties

Molecular formula
C14H18N2O6
Molar mass
310.31 g/mol
Exact mass
310.1165 Da
Melting point
78 °C
logP
2.62Crippen estimate
Polar surface area
111.3 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
2483-49-0
SMILES
C[C@H](N=C(O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey
SUHFNHHZORGDFI-VIFPVBQESA-N
InChI
InChI=1S/C14H18N2O6/c1-9(15-13(18)22-14(2,3)4)12(17)21-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H3,(H,15,18)/t9-/m0/s1

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Names and synonyms

11 names
  • L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester
  • Alanine, N-carboxy-, N-tert-butyl p-nitrophenyl ester, L-
  • Alanine, N-carboxy-, N-tert-butyl p-nitrophenyl ester
  • p-Nitrophenyl tert-butoxycarbonyl-L-alaninate
  • p-Nitrophenyl N-tert-butoxycarbonyl-L-alaninate
  • N-(tert-Butyloxycarbonyl)-L-alanine p-nitrophenyl ester
  • p-Nitrophenyl N-tert-butyloxycarbonyl-L-alaninate
  • tert-Butyloxycarbonyl-L-alanine p-nitrophenyl ester
  • N-tert-Butoxycarbonyl-L-alanine p-nitrophenyl ester
  • BOC-L-Alanine p-nitrophenyl ester
  • (4-Nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Work with N-[(1,1-Dimethylethoxy)carbonyl]-L-alanine 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-asparagine 4-nitrophenyl ester4587-33-168 % similar N-(tert-Butoxycarbonyl)-L-phenylalanine P-nitrophenyl ester7535-56-068 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-L-glutamine 4-nitrophenyl ester15387-45-866 % similar N2,N6-Bis[(1,1-dimethylethoxy)carbonyl]-L-lysine 4-nitrophenyl ester2592-19-066 % similar S-[(Acetylamino)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-cysteine 4-nitrophenyl ester58651-76-662 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine ethyl ester67630-00-657 % similar N-[(Phenylmethoxy)carbonyl]-L-leucine 4-nitrophenyl ester1738-87-050 % similar N-[(Phenylmethoxy)carbonyl]-L-phenylalanine 4-nitrophenyl ester2578-84-948 % similar

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

Same formula

Boc-L-3-nitrophenylalanine131980-29-5 2-[1.1-Dimethyl ethyl ethoxy carbonyl]amino-3-nitro benzoic acid ethyl ester136285-65-9 Boc-3-Nitro-D-phenylalanine158741-21-0 N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine33305-77-0

Elsewhere

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