chempirical

N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-L-ornithine

C18H28N4O6SCAS 13836-37-8428.50 g/mol

Open in Covalent MOL file
SOOHNNHHNNHOOOOH
Carboxylic acidGuanidineSulfonamide

Properties

Molecular formula
C18H28N4O6S
Molar mass
428.50 g/mol
Exact mass
428.1730 Da
Melting point
99–100 °C
logP
1.76Crippen estimate
Polar surface area
161.2 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
8
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
13836-37-8
SMILES
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](N=C(O)OC(C)(C)C)C(=O)O)cc1
InChIKey
WBIIPXYJAMICNU-AWEZNQCLSA-N
InChI
InChI=1S/C18H28N4O6S/c1-12-7-9-13(10-8-12)29(26,27)22-16(19)20-11-5-6-14(15(23)24)21-17(25)28-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)/t14-/m0/s1

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Names and synonyms

6 names
  • L-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-
  • Ornithine, N2-carboxy-N5-[(p-tolylsulfonyl)amidino]-, N2-tert-butyl ester, L-
  • N2-tert-Butoxycarbonyl-NG-tosyl-L-arginine
  • NSC 164058
  • Boc-L-arg(tos)-OH
  • (2S)-5-[[Amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

Work with N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-L-ornithine

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

N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(1,1-dimethylethoxy)carbonyl]-D-ornithine186698-61-365 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino(nitroamino)methyl]-L-ornithine2188-18-358 % similar N-tert-Butoxycarbonyl-L-arginine13726-76-657 % similar D-Arginine, N2-[(1,1-dimethylethoxy)carbonyl]-, hydrochloride (1:1)113712-06-454 % similar N2-tert-Butyloxycarbonyl-L-arginine monohydrochloride35897-34-854 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine80102-27-853 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine154445-77-953 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-ornithine187618-60-653 % similar

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

Elsewhere

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