methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate

C10H14N2O5S — CID 118001317

IUPACmethyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate
SMILESCOC(=O)C(C#N)SC[C@@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C10H14N2O5S/c1-6(13)12-7(9(14)16-2)5-18-8(4-11)10(15)17-3/h7-8H,5H2,1-3H3,(H,12,13)/t7-,8?/m1/s1
InChIKeyOFPPELAGIZDMNX-GVHYBUMESA-N
MW274.30 g/mol
LogP-0.54
Rot. Bonds6

About methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate

methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate (PubChem CID 118001317) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate
PubChem CID118001317
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Namemethyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate
SMILESCOC(=O)C(C#N)SC[C@@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C10H14N2O5S/c1-6(13)12-7(9(14)16-2)5-18-8(4-11)10(15)17-3/h7-8H,5H2,1-3H3,(H,12,13)/t7-,8?/m1/s1
InChIKeyOFPPELAGIZDMNX-GVHYBUMESA-N
XLogP-0.54
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate
CID 107770169
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid
CID 155094410
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
methyl 2-acetamido-4-cyanobutanoate
CID 88774072
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl (2R)-2-acetamido-3-(2-chloroethylsulfanyl)propanoate
CID 23622931

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate (CID 118001317) is methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate is COC(=O)C(C#N)SC[C@@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate?
The InChIKey is OFPPELAGIZDMNX-GVHYBUMESA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-6(13)12-7(9(14)16-2)5-18-8(4-11)10(15)17-3/h7-8H,5H2,1-3H3,(H,12,13)/t7-,8?/m1/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate?
methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate has a molecular weight of 274.30 g/mol, XLogP of -0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate is sourced from PubChem (CID 118001317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).