methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate

C20H23N3O5S — CID 55398411

IUPACmethyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C20H23N3O5S/c1-13-9-14(2)22-20(21-13)29-12-18(25)28-11-17(24)23-16(19(26)27-3)10-15-7-5-4-6-8-15/h4-9,16H,10-12H2,1-3H3,(H,23,24)
InChIKeyDMXPYSWBJXXADH-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.63
Rot. Bonds9

About methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate

methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate (PubChem CID 55398411) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate
PubChem CID55398411
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namemethyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C20H23N3O5S/c1-13-9-14(2)22-20(21-13)29-12-18(25)28-11-17(24)23-16(19(26)27-3)10-15-7-5-4-6-8-15/h4-9,16H,10-12H2,1-3H3,(H,23,24)
InChIKeyDMXPYSWBJXXADH-UHFFFAOYSA-N
XLogP1.63
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46606399
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550220
methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
CID 8848779
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8902818
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676096
1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015550
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397412
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017205
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018457
[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 40782717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate (CID 55398411) is methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate?
The InChIKey is DMXPYSWBJXXADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-13-9-14(2)22-20(21-13)29-12-18(25)28-11-17(24)23-16(19(26)27-3)10-15-7-5-4-6-8-15/h4-9,16H,10-12H2,1-3H3,(H,23,24).
What are the key properties of methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate has a molecular weight of 417.49 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 55398411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).