ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C16H23N3O6S2 — CID 40629052

IUPACethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)[C@@H](CCSC)NC(C)=O)nc1C
InChIInChI=1S/C16H23N3O6S2/c1-5-24-15(23)13-9(2)17-16(27-13)19-12(21)8-25-14(22)11(6-7-26-4)18-10(3)20/h11H,5-8H2,1-4H3,(H,18,20)(H,17,19,21)/t11-/m1/s1
InChIKeyGWMNUBBJWQWNOB-LLVKDONJSA-N
MW417.51 g/mol
LogP1.37
Rot. Bonds10

About ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 40629052) has the molecular formula C16H23N3O6S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID40629052
Molecular FormulaC16H23N3O6S2
Molecular Weight417.51 g/mol
Exact Mass417.10
IUPAC Nameethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)[C@@H](CCSC)NC(C)=O)nc1C
InChIInChI=1S/C16H23N3O6S2/c1-5-24-15(23)13-9(2)17-16(27-13)19-12(21)8-25-14(22)11(6-7-26-4)18-10(3)20/h11H,5-8H2,1-4H3,(H,18,20)(H,17,19,21)/t11-/m1/s1
InChIKeyGWMNUBBJWQWNOB-LLVKDONJSA-N
XLogP1.37
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 2-[(3-amino-2-methylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974660
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
ethyl 2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 27147641
ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41155100
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 2915351
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2168849
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
ethyl 2-(hydrazinecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 86635202
ethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2890942
ethyl 4-methyl-2-[[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 7662536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 40629052) is ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)[C@@H](CCSC)NC(C)=O)nc1C.
What is the InChIKey of ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GWMNUBBJWQWNOB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23N3O6S2/c1-5-24-15(23)13-9(2)17-16(27-13)19-12(21)8-25-14(22)11(6-7-26-4)18-10(3)20/h11H,5-8H2,1-4H3,(H,18,20)(H,17,19,21)/t11-/m1/s1.
What are the key properties of ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 1.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2R)-2-acetamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 40629052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).