[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C20H21ClN2O4 — CID 8608051

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCc1ccc(C(=O)COC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C20H21ClN2O4/c1-12-3-8-16(13(2)9-12)18(24)11-27-19(25)10-17(23-20(22)26)14-4-6-15(21)7-5-14/h3-9,17H,10-11H2,1-2H3,(H3,22,23,26)/t17-/m0/s1
InChIKeyGMXNVRDJJKFNND-KRWDZBQOSA-N
MW388.85 g/mol
LogP3.48
Rot. Bonds7

About [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8608051) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8608051
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCc1ccc(C(=O)COC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C20H21ClN2O4/c1-12-3-8-16(13(2)9-12)18(24)11-27-19(25)10-17(23-20(22)26)14-4-6-15(21)7-5-14/h3-9,17H,10-11H2,1-2H3,(H3,22,23,26)/t17-/m0/s1
InChIKeyGMXNVRDJJKFNND-KRWDZBQOSA-N
XLogP3.48
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606797
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 42971702
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607943
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2547791
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[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
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8609312
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8608051) is [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is Cc1ccc(C(=O)COC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is GMXNVRDJJKFNND-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12-3-8-16(13(2)9-12)18(24)11-27-19(25)10-17(23-20(22)26)14-4-6-15(21)7-5-14/h3-9,17H,10-11H2,1-2H3,(H3,22,23,26)/t17-/m0/s1.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 388.85 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8608051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).