ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C28H33ClF3NO4S — CID 59145438

IUPACethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC[C@@](CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C28H33ClF3NO4S/c1-6-15-27(24(34)36-7-2,33-25(35)37-26(3,4)5)16-9-10-19-13-14-22(18-23(19)29)38-21-12-8-11-20(17-21)28(30,31)32/h6,8,11-14,17-18H,1,7,9-10,15-16H2,2-5H3,(H,33,35)/t27-/m0/s1
InChIKeyORYRTOMTXPWVJJ-MHZLTWQESA-N
MW572.09 g/mol
LogP8.24
Rot. Bonds11

About ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 59145438) has the molecular formula C28H33ClF3NO4S and a molecular weight of 572.09 g/mol. Its IUPAC name is ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID59145438
Molecular FormulaC28H33ClF3NO4S
Molecular Weight572.09 g/mol
Exact Mass571.18
IUPAC Nameethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC[C@@](CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C28H33ClF3NO4S/c1-6-15-27(24(34)36-7-2,33-25(35)37-26(3,4)5)16-9-10-19-13-14-22(18-23(19)29)38-21-12-8-11-20(17-21)28(30,31)32/h6,8,11-14,17-18H,1,7,9-10,15-16H2,2-5H3,(H,33,35)/t27-/m0/s1
InChIKeyORYRTOMTXPWVJJ-MHZLTWQESA-N
XLogP8.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.09
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 22287588
Diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate
CID 23399171
Diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate
CID 23399172
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
CID 23399176
tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25030314
tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 25030315
ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25030316
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25030321
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25030544
Ethyl (r)-2-t-butoxycarbonylamino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-propylpentanoate
CID 58022560
(+/-)-5-[2-Chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-methoxycarbonylamino-2-methylpentan-1-ol
CID 58022566
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 58022583

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 59145438) is ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=CC[C@@](CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is ORYRTOMTXPWVJJ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33ClF3NO4S/c1-6-15-27(24(34)36-7-2,33-25(35)37-26(3,4)5)16-9-10-19-13-14-22(18-23(19)29)38-21-12-8-11-20(17-21)28(30,31)32/h6,8,11-14,17-18H,1,7,9-10,15-16H2,2-5H3,(H,33,35)/t27-/m0/s1.
What are the key properties of ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 572.09 g/mol, XLogP of 8.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 59145438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).