tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate

C25H32ClF3NO6PS — CID 58022587

IUPACtert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate
SMILESCOP(=O)(OC)OC[C@@](C)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32ClF3NO6PS/c1-23(2,3)36-22(31)30-24(4,16-35-37(32,33-5)34-6)13-12-17-10-11-20(15-21(17)26)38-19-9-7-8-18(14-19)25(27,28)29/h7-11,14-15H,12-13,16H2,1-6H3,(H,30,31)/t24-/m1/s1
InChIKeyVUDKQTDLZOTBOO-XMMPIXPASA-N
MW598.02 g/mol
LogP8.14
Rot. Bonds11

About tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate (PubChem CID 58022587) has the molecular formula C25H32ClF3NO6PS and a molecular weight of 598.02 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate
PubChem CID58022587
Molecular FormulaC25H32ClF3NO6PS
Molecular Weight598.02 g/mol
Exact Mass597.13
IUPAC Nametert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate
SMILESCOP(=O)(OC)OC[C@@](C)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32ClF3NO6PS/c1-23(2,3)36-22(31)30-24(4,16-35-37(32,33-5)34-6)13-12-17-10-11-20(15-21(17)26)38-19-9-7-8-18(14-19)25(27,28)29/h7-11,14-15H,12-13,16H2,1-6H3,(H,30,31)/t24-/m1/s1
InChIKeyVUDKQTDLZOTBOO-XMMPIXPASA-N
XLogP8.14
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.02
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate (CID 58022587) is tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate is COP(=O)(OC)OC[C@@](C)(CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate?
The InChIKey is VUDKQTDLZOTBOO-XMMPIXPASA-N. The full InChI is InChI=1S/C25H32ClF3NO6PS/c1-23(2,3)36-22(31)30-24(4,16-35-37(32,33-5)34-6)13-12-17-10-11-20(15-21(17)26)38-19-9-7-8-18(14-19)25(27,28)29/h7-11,14-15H,12-13,16H2,1-6H3,(H,30,31)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate has a molecular weight of 598.02 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 58022587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).