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

C20H22N2O4 — CID 7765259

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-4-21-20(25)22-18(23)17(15-10-6-5-7-11-15)26-19(24)16-12-8-9-13(2)14(16)3/h5-12,17H,4H2,1-3H3,(H2,21,22,23,25)/t17-/m0/s1
InChIKeyUBFHGAWRMXDBPS-KRWDZBQOSA-N
MW354.41 g/mol
LogP3.05
Rot. Bonds5

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

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate (PubChem CID 7765259) 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] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
PubChem CID7765259
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-4-21-20(25)22-18(23)17(15-10-6-5-7-11-15)26-19(24)16-12-8-9-13(2)14(16)3/h5-12,17H,4H2,1-3H3,(H2,21,22,23,25)/t17-/m0/s1
InChIKeyUBFHGAWRMXDBPS-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

Analyze [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate with MolForge

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Related Compounds

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 7785331
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-fluorobenzoate
CID 7864310
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,4-dimethylbenzoate
CID 8647828
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 8526571
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7837729
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878447
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7837730
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)acetate
CID 55358992
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 8708894
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-hydroxy-4-methylbenzoate
CID 55460171
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 7351543

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate (CID 7765259) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate is CCNC(=O)NC(=O)[C@@H](OC(=O)c1cccc(C)c1C)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate?
The InChIKey is UBFHGAWRMXDBPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-21-20(25)22-18(23)17(15-10-6-5-7-11-15)26-19(24)16-12-8-9-13(2)14(16)3/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] 2,3-dimethylbenzoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-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] 2,3-dimethylbenzoate is sourced from PubChem (CID 7765259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).