D-Valine, N-(3-((methoxycarbonyl)dithio)-N-((3-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenoxy)acetyl)-L-alanyl)-
Basic information
- CAS
113787-92-1- Standard SMILES
COC(=O)SSC[C@H](NC(=O)COc1cccc(C2(C(F)(F)F)N=N2)c1)C(=O)N[C@@H](C(=O)O)C(C)C- InChIKey
VLWRQHUSMOIPSC-DZGCQCFKSA-N- Molecular formula
- C20H23F3N4O7S2
- Average molar mass
- 552.5 g/mol
- Monoisotopic mass
- 552.09602592
Overview
structure given in first source
Names & identifiers
- Preferred name
- D-Valine, N-(3-((methoxycarbonyl)dithio)-N-((3-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenoxy)acetyl)-L-alanyl)-
- IUPAC
- (2R)-2-[[(2R)-3-(methoxycarbonyldisulfanyl)-2-[[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
- English name
- 2-(3-(3-trifluoromethyl-3H-diazirin-3-yl)phenoxy)acetyl-S-methyloxycarbonylsulfenylcysteinyl-valine
- Molecular formula
- C20H23F3N4O7S2
- Molecular weight
- 552.54
Names & synonyms
113787-92-12-Dcv-cysteinyl-valine2-(3-(3-Trifluoromethyl-3H-diazirin-3-yl)phenoxy)acetyl-S-methyloxycarbonylsulfenylcysteinyl-valineRefChem:919586D-Valine, N-(3-((methoxycarbonyl)dithio)-N-((3-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenoxy)acetyl)-L-alanyl)-(R)-2-((R)-3-((Methoxycarbonyl)disulfanyl)-2-(2-(3-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenoxy)acetamido)propanamido)-3-methylbutanoic acidDTXSID90921194(2R)-2-[(2R)-3-[(methoxycarbonyl)disulfanyl]-2-(2-{3-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenoxy}acetamido)propanamido]-3-methylbutanoic acidS-((methoxycarbonyl)thio)-N-(2-(3-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenoxy)acetyl)-L-cysteinyl-D-valineN-{(2R)-1-Hydroxy-2-[(1-hydroxy-2-{3-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenoxy}ethylidene)amino]-3-[(methoxycarbonyl)disulfanyl]propylidene}-D-valineN-{1-Hydroxy-2-[(1-hydroxy-2-{3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenoxy}ethylidene)amino]-3-[(methoxycarbonyl)disulfanyl]propylidene}valineN-[3-[(Methoxycarbonyl)dithio]-N-[[3-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenoxy]acetyl]-L-alanyl]-D-valine
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 206 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 14
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 854
Physicochemical properties
- Density
- 1.53 · 1.53±0.1 g/cm3 (20 ºC 760 Torr)
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Compound notes
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