L-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-
Basic information
- CAS
13836-37-8- Standard SMILES
Cc1ccc(S(=O)(=O)NC(N)=NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1- InChIKey
WBIIPXYJAMICNU-AWEZNQCLSA-N- Molecular formula
- C18H28N4O6S
- Average molar mass
- 428.5 g/mol
- Monoisotopic mass
- 428.1729558
Names & identifiers
- Preferred name
- L-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-
- IUPAC
- (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
- English name
- Boc-Arg(Tos)-OH
- Molecular formula
- C18H28N4O6S
- Molecular weight
- 428.5
Names & synonyms
L-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-EINECS 237-549-2NSC 164058N(2)-tert-Butoxycarbonyl-N(G)-tosyl-L-arginineL-Ornithine, N2-((1,1-dimethylethoxy)carbonyl)-N5-(imino(((4-methylphenyl)sulfonyl)amino)methyl)-N2-((1,1-Dimethylethoxy)carbonyl)-N5-(imino(((4-methylphenyl)sulphonyl)amino)methyl)-L-ornithineN2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulphonyl]amino]methyl]-L-ornithineN2-((1,1-Dimethylethoxy)carbonyl)-N5-(imino(((4-methylphenyl)sulfonyl)amino)methyl)-L-ornithineN2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-L-ornithineRefChem:797342237-549-2Boc-Arg(Tos)-OH
Show more names
BOC-AMINOACIDBOC-L-ARG(TOS)BOC-L-ARG(TOS)-OHnyl]amino]methyl]-Boc-tosyl-ArginineBOC-L ARGININE (TOS)BOC-ARGININE(TOS)-OHNα-Boc-Nω-tosyl-L-ar
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 688
Physicochemical properties
- Melting point
- 90 °C · ~90 °C (dec.)
- alpha
- -3.5 · -3.5 º (c=4% in DMF)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- 1 % · Soluble in water or 1% acetic acid
- pka
- 3.95 · 3.95±0.21(Predicted)
- form
- Powder
- color
- White to off-white
- optical activity
- 20 · [α]20/D 3.5±0.5°, c = 4% in DMF
- BRN
- 2683538 · 2683538
- Major Application
- peptide synthesis
- InChIKey
- WBIIPXYJAMICNU-AWEZNQCLSA-N
- SMILES
- Cc1ccc(cc1)S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)C(O)=O
- CAS DataBase Reference
- 13836 · 13836-37-8(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · L-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]- (13836-37-8)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2935 90 90
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P264b-P270-P301+P312-P330-P403-P501c
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationL-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-: INACTIVE
Applications
UsesBoc-Arg(Tos)-OH, is an arginine derivative and a building block used in peptide chemistry.
General Descriptioncrystallized with ~10% (w/w) ethyl acetate
Upstream & downstream products
Downstream products
Related reactions
26 records
Compound notes
Loading…