methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate

C21H23NO5S — CID 7352550

IUPACmethyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CSc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H23NO5S/c1-13-6-8-17(9-15(13)3)28-12-20(24)27-11-19(23)22-18-10-16(21(25)26-4)7-5-14(18)2/h5-10H,11-12H2,1-4H3,(H,22,23)
InChIKeyLDBPLBLABQCVMW-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.67
Rot. Bonds7

About methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate

methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate (PubChem CID 7352550) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
PubChem CID7352550
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namemethyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CSc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H23NO5S/c1-13-6-8-17(9-15(13)3)28-12-20(24)27-11-19(23)22-18-10-16(21(25)26-4)7-5-14(18)2/h5-10H,11-12H2,1-4H3,(H,22,23)
InChIKeyLDBPLBLABQCVMW-UHFFFAOYSA-N
XLogP3.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 7456509
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352697
[2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486754
methyl 4-methyl-3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
CID 7402766
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352746
methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848077
methyl 4-methyl-3-[[2-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]oxyacetyl]amino]benzoate
CID 7400488
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352689
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683
methyl 4-methyl-3-[[2-[2-(4-propan-2-ylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 8598157
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486788
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352537

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate (CID 7352550) is methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)CSc2ccc(C)c(C)c2)c1.
What is the InChIKey of methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate?
The InChIKey is LDBPLBLABQCVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-13-6-8-17(9-15(13)3)28-12-20(24)27-11-19(23)22-18-10-16(21(25)26-4)7-5-14(18)2/h5-10H,11-12H2,1-4H3,(H,22,23).
What are the key properties of methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate has a molecular weight of 401.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 7352550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).