[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate

C20H22N2O4 — CID 8708894

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-4-21-20(25)22-18(23)17(15-8-6-5-7-9-15)26-19(24)16-11-10-13(2)14(3)12-16/h5-12,17H,4H2,1-3H3,(H2,21,22,23,25)/t17-/m0/s1
InChIKeyCWXDYGQGCOUOGI-KRWDZBQOSA-N
MW354.41 g/mol
LogP3.05
Rot. Bonds5

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate (PubChem CID 8708894) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
PubChem CID8708894
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-4-21-20(25)22-18(23)17(15-8-6-5-7-9-15)26-19(24)16-11-10-13(2)14(3)12-16/h5-12,17H,4H2,1-3H3,(H2,21,22,23,25)/t17-/m0/s1
InChIKeyCWXDYGQGCOUOGI-KRWDZBQOSA-N
XLogP3.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-hydroxy-4-methylbenzoate
CID 55460171
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-aminobenzoate
CID 7781331
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010623
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,4-dimethylbenzoate
CID 8647828
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7862107
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841845
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 7838955
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923913
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836939
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 7775203
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 7765259
[(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] 3,4-dimethylbenzoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate (CID 8708894) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate is CCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(C)c(C)c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate?
The InChIKey is CWXDYGQGCOUOGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-21-20(25)22-18(23)17(15-8-6-5-7-9-15)26-19(24)16-11-10-13(2)14(3)12-16/h5-12,17H,4H2,1-3H3,(H2,21,22,23,25)/t17-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate has a molecular weight of 354.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 8708894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).