Basic information
- CAS
100108-75-6- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](CSSc1ncccc1[N+](=O)[O-])C(=O)ON1C(=O)CCC1=O- InChIKey
DDBQOWBWRJCDEQ-JTQLQIEISA-N- Molecular formula
- C17H20N4O8S2
- Average molar mass
- 472.5 g/mol
- Monoisotopic mass
- 472.07225596
Overview
structure given in first source
Names & identifiers
- Preferred name
- tert-butyloxycarbonyl-(S-(3-nitro-2-pyridinesulfenyl))cysteine-N-hydroxysuccinimide
- IUPAC
- (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate
- English name
- tert-butyloxycarbonyl-(S-(3-nitro-2-pyridinesulfenyl))cysteine-N-hydroxysuccinimide
- Molecular formula
- C17H20N4O8S2
- Molecular weight
- 472.49
Names & synonyms
Boc-cys(npys)-nhs100108-75-6tert-Butyloxycarbonyl-(S-(3-nitro-2-pyridinesulfenyl))cysteine-N-hydroxysuccinimideRefChem:188243(2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitropyridin-2-yl)disulfanyl]propanoateDTXSID309052112,5-Dioxopyrrolidin-1-yl N-(tert-butoxycarbonyl)-S-((3-nitropyridin-2-yl)thio)-L-cysteinate2,5-Dioxopyrrolidin-1-yl N-[tert-butoxy(hydroxy)methylidene]-3-[(3-nitropyridin-2-yl)disulfanyl]-L-alaninate2,5-Dioxopyrrolidin-1-yl N-[tert-butoxy(hydroxy)methylidene]-3-[(3-nitropyridin-2-yl)disulfanyl]alaninateL-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]-, 2,5-dioxo-1-pyrrolidinyl ester
Database identifiers
- CAS
100108-75-6- PubChem CID
- 127482
- DTXSID
DTXSID30905211
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 708
Physicochemical properties
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 10.1 · 10.10±0.46(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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