chempirical

N-[(1,1-Dimethylethoxy)carbonyl]-1-(2,4-dinitrophenyl)-L-histidine

C17H19N5O8CAS 25024-53-7421.37 g/mol

Open in Covalent MOL file
OONHNN+OO−N+OO−NOHO
Carboxylic acidNitro

Properties

Molecular formula
C17H19N5O8
Molar mass
421.37 g/mol
Exact mass
421.1234 Da
logP
2.41Crippen estimate
Polar surface area
183.2 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
25024-53-7
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O
InChIKey
KPGVUOQMOHGHEW-LBPRGKRZSA-N
InChI
InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1

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Names and synonyms

3 names
  • L-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-1-(2,4-dinitrophenyl)-
  • Histidine, N-carboxy-1-(2,4-dinitrophenyl)-, N-tert-butyl ester, L-
  • Nα-(tert-Butoxycarbonyl)-Nim-(2,4-dinitrophenyl)-L-histidine

Work with N-[(1,1-Dimethylethoxy)carbonyl]-1-(2,4-dinitrophenyl)-L-histidine

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-phenylalanine33305-77-061 % similar N-[(1,1-Dimethylethoxy)carbonyl]-1-[(4-methylphenyl)sulfonyl]-D-histidine69541-68-053 % similar Boc-His(Boc)-OH dicyclohexylamine (1:1)31687-58-851 % similar (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-thiazolepropanoic acid134107-69-048 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine ethyl ester67630-00-647 % similar N-(tert-Butoxycarbonyl)-L-phenylalanine P-nitrophenyl ester7535-56-046 % similar 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine164332-89-245 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-945 % similar

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

Elsewhere

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