chempirical

N-[(1,1-Dimethylethoxy)carbonyl]-1-[(4-methylphenyl)sulfonyl]-D-histidine

C18H23N3O6SCAS 69541-68-0409.46 g/mol

Open in Covalent MOL file
SOONNNHOOOOH
Carboxylic acid

Properties

Molecular formula
C18H23N3O6S
Molar mass
409.46 g/mol
Exact mass
409.1308 Da
logP
2.15Crippen estimate
Polar surface area
131.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
69541-68-0
SMILES
Cc1ccc(S(=O)(=O)n2cnc(C[C@@H](N=C(O)OC(C)(C)C)C(=O)O)c2)cc1
InChIKey
DCLJSEPKYJSEHW-OAHLLOKOSA-N
InChI
InChI=1S/C18H23N3O6S/c1-12-5-7-14(8-6-12)28(25,26)21-10-13(19-11-21)9-15(16(22)23)20-17(24)27-18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m1/s1

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Names and synonyms

1 names
  • D-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-1-[(4-methylphenyl)sulfonyl]-

Work with N-[(1,1-Dimethylethoxy)carbonyl]-1-[(4-methylphenyl)sulfonyl]-D-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-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine80102-27-860 % similar Boc-His(Boc)-OH dicyclohexylamine (1:1)31687-58-855 % similar N-[(1,1-Dimethylethoxy)carbonyl]-1-(2,4-dinitrophenyl)-L-histidine25024-53-753 % similar (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-thiazolepropanoic acid134107-69-052 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-L-ornithine13836-37-849 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-949 % similar N-[(1,1-Dimethylethoxy)carbonyl]-2-methyl-L-phenylalanine114873-05-149 % similar Boc-L-tyrosine3978-80-148 % similar

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

Elsewhere

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