[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate

C21H21ClN2O5 — CID 7750970

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H21ClN2O5/c1-2-23-21(28)24-20(27)19(15-6-4-3-5-7-15)29-18(26)13-12-17(25)14-8-10-16(22)11-9-14/h3-11,19H,2,12-13H2,1H3,(H2,23,24,27,28)/t19-/m0/s1
InChIKeyJKCRCBIMVKPEBP-IBGZPJMESA-N
MW416.86 g/mol
LogP3.43
Rot. Bonds8

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 7750970) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID7750970
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H21ClN2O5/c1-2-23-21(28)24-20(27)19(15-6-4-3-5-7-15)29-18(26)13-12-17(25)14-8-10-16(22)11-9-14/h3-11,19H,2,12-13H2,1H3,(H2,23,24,27,28)/t19-/m0/s1
InChIKeyJKCRCBIMVKPEBP-IBGZPJMESA-N
XLogP3.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate with MolForge

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Related Compounds

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521344
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7810050
(2R)-2-(4-chlorophenoxy)-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7816326
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7213113
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764456
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 3898341
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 7875023
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
CID 7767333
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)acetate
CID 55358992
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7697638
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 8017831

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 7750970) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate is CCNC(=O)NC(=O)[C@@H](OC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is JKCRCBIMVKPEBP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-2-23-21(28)24-20(27)19(15-6-4-3-5-7-15)29-18(26)13-12-17(25)14-8-10-16(22)11-9-14/h3-11,19H,2,12-13H2,1H3,(H2,23,24,27,28)/t19-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 416.86 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7750970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).