[2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

C20H21N3O6S — CID 47012037

IUPAC[2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
SMILESNC(=O)c1ccccc1NC(=O)COC(=O)CCNC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C20H21N3O6S/c21-20(28)13-4-1-2-5-14(13)23-18(26)12-29-19(27)9-10-22-17(25)8-7-15(24)16-6-3-11-30-16/h1-6,11H,7-10,12H2,(H2,21,28)(H,22,25)(H,23,26)
InChIKeyWTRJAMPNCCPKMF-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.50
Rot. Bonds11

About [2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

[2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (PubChem CID 47012037) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
PubChem CID47012037
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
SMILESNC(=O)c1ccccc1NC(=O)COC(=O)CCNC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C20H21N3O6S/c21-20(28)13-4-1-2-5-14(13)23-18(26)12-29-19(27)9-10-22-17(25)8-7-15(24)16-6-3-11-30-16/h1-6,11H,7-10,12H2,(H2,21,28)(H,22,25)(H,23,26)
InChIKeyWTRJAMPNCCPKMF-UHFFFAOYSA-N
XLogP1.50
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate with MolForge

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Related Compounds

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519809
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-(4-benzamidophenyl)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519805
[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5167185
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519817
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 47012052
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891014
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7603730
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891011
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528

Frequently Asked Questions

What is the IUPAC name of [2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The IUPAC name of [2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (CID 47012037) is [2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.
What is the SMILES notation for [2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The canonical SMILES for [2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is NC(=O)c1ccccc1NC(=O)COC(=O)CCNC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The InChIKey is WTRJAMPNCCPKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c21-20(28)13-4-1-2-5-14(13)23-18(26)12-29-19(27)9-10-22-17(25)8-7-15(24)16-6-3-11-30-16/h1-6,11H,7-10,12H2,(H2,21,28)(H,22,25)(H,23,26).
What are the key properties of [2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
[2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate has a molecular weight of 431.47 g/mol, XLogP of 1.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is sourced from PubChem (CID 47012037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).