[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C22H29N3O3S — CID 8534655

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCCC[C@H](NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-5-9-19(17-10-7-6-8-11-17)25-20(26)14-28-21(27)13-12-18-15(2)23-22(29-4)24-16(18)3/h6-8,10-11,19H,5,9,12-14H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyPBMJNUHYCFNSKD-IBGZPJMESA-N
MW415.56 g/mol
LogP3.95
Rot. Bonds10

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8534655) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8534655
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCCC[C@H](NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-5-9-19(17-10-7-6-8-11-17)25-20(26)14-28-21(27)13-12-18-15(2)23-22(29-4)24-16(18)3/h6-8,10-11,19H,5,9,12-14H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyPBMJNUHYCFNSKD-IBGZPJMESA-N
XLogP3.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534649
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531591
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534050
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530792
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827653
methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8667988
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532380
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135560856
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 9484446
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533966
methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate
CID 8530834
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 9456378

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8534655) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CCC[C@H](NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is PBMJNUHYCFNSKD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-5-9-19(17-10-7-6-8-11-17)25-20(26)14-28-21(27)13-12-18-15(2)23-22(29-4)24-16(18)3/h6-8,10-11,19H,5,9,12-14H2,1-4H3,(H,25,26)/t19-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 415.56 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8534655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).