methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate

C17H22F3NO4S — CID 141006004

IUPACmethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO4S/c1-10(14(22)24-5)26-9-11-8-12(17(18,19)20)6-7-13(11)21-15(23)25-16(2,3)4/h6-8,10H,9H2,1-5H3,(H,21,23)
InChIKeySMADQNQQSCQQFN-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.85
Rot. Bonds5

About methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate

methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate (PubChem CID 141006004) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
PubChem CID141006004
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Namemethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO4S/c1-10(14(22)24-5)26-9-11-8-12(17(18,19)20)6-7-13(11)21-15(23)25-16(2,3)4/h6-8,10H,9H2,1-5H3,(H,21,23)
InChIKeySMADQNQQSCQQFN-UHFFFAOYSA-N
XLogP4.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate with MolForge

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Related Compounds

2-({[(2,4-Dimethylphenyl)carbamoyl]methyl}sulfanyl)acetic acid
CID 2120057
Methyl 2-((2-oxo-2-((2-(trifluoromethyl)phenyl)amino)ethyl)thio)acetate
CID 7157546
Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate
CID 335913
3-(2-amino-2-oxoethyl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 45872658
N-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 122145501
2-methylpropyl[3-fluoro-4-(tetrahydro-2H-thiopyran-4-yl)phenyl]carbamate
CID 15550046
2-methylpropyl[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate
CID 15550049
2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 17886665
N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]acetamide
CID 21869077
2-methylpropyl N-[3,5-difluoro-4-(thian-4-yl)phenyl]carbamate
CID 21877888
isobutyl [4-(3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]carbamate
CID 21877961
Methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
CID 22620694

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate (CID 141006004) is methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate is COC(=O)C(C)SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
The InChIKey is SMADQNQQSCQQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-10(14(22)24-5)26-9-11-8-12(17(18,19)20)6-7-13(11)21-15(23)25-16(2,3)4/h6-8,10H,9H2,1-5H3,(H,21,23).
What are the key properties of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate has a molecular weight of 393.43 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 141006004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).