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

C23H31N3O3S — CID 8534649

IUPAC[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCCC[C@H](NC(=O)[C@H](C)OC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-6-10-20(18-11-8-7-9-12-18)26-22(28)17(4)29-21(27)14-13-19-15(2)24-23(30-5)25-16(19)3/h7-9,11-12,17,20H,6,10,13-14H2,1-5H3,(H,26,28)/t17-,20-/m0/s1
InChIKeyCRBFLEOKXMKDHZ-PXNSSMCTSA-N
MW429.59 g/mol
LogP4.34
Rot. Bonds10

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

[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8534649) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8534649
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCCC[C@H](NC(=O)[C@H](C)OC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-6-10-20(18-11-8-7-9-12-18)26-22(28)17(4)29-21(27)14-13-19-15(2)24-23(30-5)25-16(19)3/h7-9,11-12,17,20H,6,10,13-14H2,1-5H3,(H,26,28)/t17-,20-/m0/s1
InChIKeyCRBFLEOKXMKDHZ-PXNSSMCTSA-N
XLogP4.34
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55394344
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534655
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534629
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533180
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55424867
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532681
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533252
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532259
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827681
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531245
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46672281
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533043

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8534649) is [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CCC[C@H](NC(=O)[C@H](C)OC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is CRBFLEOKXMKDHZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-6-10-20(18-11-8-7-9-12-18)26-22(28)17(4)29-21(27)14-13-19-15(2)24-23(30-5)25-16(19)3/h7-9,11-12,17,20H,6,10,13-14H2,1-5H3,(H,26,28)/t17-,20-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 429.59 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8534649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).