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

C19H29N3O5S — CID 8667988

IUPACmethyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C)C(=O)OC
InChIInChI=1S/C19H29N3O5S/c1-7-11(2)17(18(25)26-5)22-15(23)10-27-16(24)9-8-14-12(3)20-19(28-6)21-13(14)4/h11,17H,7-10H2,1-6H3,(H,22,23)/t11-,17-/m0/s1
InChIKeyOQYIPUHNRDHNAE-GTNSWQLSSA-N
MW411.52 g/mol
LogP2.00
Rot. Bonds10

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

methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate (PubChem CID 8667988) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
PubChem CID8667988
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Namemethyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C)C(=O)OC
InChIInChI=1S/C19H29N3O5S/c1-7-11(2)17(18(25)26-5)22-15(23)10-27-16(24)9-8-14-12(3)20-19(28-6)21-13(14)4/h11,17H,7-10H2,1-6H3,(H,22,23)/t11-,17-/m0/s1
InChIKeyOQYIPUHNRDHNAE-GTNSWQLSSA-N
XLogP2.00
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531591
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827653
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533966
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8668001
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534655
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530792
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534050
[2-(cyclopentylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530453
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8973000
ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate
CID 8531548
methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate
CID 8530834
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534629

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate (CID 8667988) is methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)COC(=O)CCc1c(C)nc(SC)nc1C)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate?
The InChIKey is OQYIPUHNRDHNAE-GTNSWQLSSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-7-11(2)17(18(25)26-5)22-15(23)10-27-16(24)9-8-14-12(3)20-19(28-6)21-13(14)4/h11,17H,7-10H2,1-6H3,(H,22,23)/t11-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate has a molecular weight of 411.52 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8667988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).