methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate

C20H23N3O5S — CID 8530834

IUPACmethyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C20H23N3O5S/c1-12-14(13(2)22-20(21-12)29-4)9-10-18(25)28-11-17(24)23-16-8-6-5-7-15(16)19(26)27-3/h5-8H,9-11H2,1-4H3,(H,23,24)
InChIKeyZSNKQSAKVBGKFI-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.72
Rot. Bonds8

About methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate

methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate (PubChem CID 8530834) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate
PubChem CID8530834
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namemethyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C20H23N3O5S/c1-12-14(13(2)22-20(21-12)29-4)9-10-18(25)28-11-17(24)23-16-8-6-5-7-15(16)19(26)27-3/h5-8H,9-11H2,1-4H3,(H,23,24)
InChIKeyZSNKQSAKVBGKFI-UHFFFAOYSA-N
XLogP2.72
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate with MolForge

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530792
2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-ethylbenzamide
CID 35305549
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534050
methyl 2-[[2-[3-(2-methoxyphenyl)propanoyloxy]acetyl]amino]benzoate
CID 7871156
methyl 2-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848385
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532380
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534655
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827653
methyl 2-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 2390831
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530949
methyl 2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]benzoate
CID 8818219
[2-(cyclopentylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate (CID 8530834) is methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C.
What is the InChIKey of methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate?
The InChIKey is ZSNKQSAKVBGKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-12-14(13(2)22-20(21-12)29-4)9-10-18(25)28-11-17(24)23-16-8-6-5-7-15(16)19(26)27-3/h5-8H,9-11H2,1-4H3,(H,23,24).
What are the key properties of methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate?
methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate has a molecular weight of 417.49 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate is sourced from PubChem (CID 8530834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).