[2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C22H25ClN2O4 — CID 8606797

IUPAC[2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H25ClN2O4/c1-3-14-5-6-15(4-2)18(11-14)20(26)13-29-21(27)12-19(25-22(24)28)16-7-9-17(23)10-8-16/h5-11,19H,3-4,12-13H2,1-2H3,(H3,24,25,28)/t19-/m1/s1
InChIKeyINLBAFHYFQQEKR-LJQANCHMSA-N
MW416.91 g/mol
LogP3.99
Rot. Bonds9

About [2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8606797) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is [2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8606797
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name[2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H25ClN2O4/c1-3-14-5-6-15(4-2)18(11-14)20(26)13-29-21(27)12-19(25-22(24)28)16-7-9-17(23)10-8-16/h5-11,19H,3-4,12-13H2,1-2H3,(H3,24,25,28)/t19-/m1/s1
InChIKeyINLBAFHYFQQEKR-LJQANCHMSA-N
XLogP3.99
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608051
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608766
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2547791
[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 41293164
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607628
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 42971702
[2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 7838517
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8606797) is [2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is CCc1ccc(CC)c(C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is INLBAFHYFQQEKR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-3-14-5-6-15(4-2)18(11-14)20(26)13-29-21(27)12-19(25-22(24)28)16-7-9-17(23)10-8-16/h5-11,19H,3-4,12-13H2,1-2H3,(H3,24,25,28)/t19-/m1/s1.
What are the key properties of [2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 416.91 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8606797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).