ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C23H27N3O7S — CID 41044772

IUPACethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C[C@H](NC(C)=O)c2ccccc2)sc(C(=O)NC)c1C
InChIInChI=1S/C23H27N3O7S/c1-5-32-23(31)19-13(2)20(21(30)24-4)34-22(19)26-17(28)12-33-18(29)11-16(25-14(3)27)15-9-7-6-8-10-15/h6-10,16H,5,11-12H2,1-4H3,(H,24,30)(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyDBGXGHBDDBBZBF-INIZCTEOSA-N
MW489.55 g/mol
LogP2.34
Rot. Bonds10

About ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 41044772) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID41044772
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Nameethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C[C@H](NC(C)=O)c2ccccc2)sc(C(=O)NC)c1C
InChIInChI=1S/C23H27N3O7S/c1-5-32-23(31)19-13(2)20(21(30)24-4)34-22(19)26-17(28)12-33-18(29)11-16(25-14(3)27)15-9-7-6-8-10-15/h6-10,16H,5,11-12H2,1-4H3,(H,24,30)(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyDBGXGHBDDBBZBF-INIZCTEOSA-N
XLogP2.34
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684463
ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55335290
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[2-(2-methylindol-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 34771944
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 29485146
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7763825
ethyl 2-[[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55639096
ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061595
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 3882674
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 41044772) is ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C[C@H](NC(C)=O)c2ccccc2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is DBGXGHBDDBBZBF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-5-32-23(31)19-13(2)20(21(30)24-4)34-22(19)26-17(28)12-33-18(29)11-16(25-14(3)27)15-9-7-6-8-10-15/h6-10,16H,5,11-12H2,1-4H3,(H,24,30)(H,25,27)(H,26,28)/t16-/m0/s1.
What are the key properties of ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3S)-3-acetamido-3-phenylpropanoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 41044772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).