[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate

C20H22N2O5S — CID 7775281

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(SC)cc1OC)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-4-21-20(25)22-18(23)17(13-8-6-5-7-9-13)27-19(24)15-11-10-14(28-3)12-16(15)26-2/h5-12,17H,4H2,1-3H3,(H2,21,22,23,25)/t17-/m0/s1
InChIKeyLGWBTWZGGJVVIX-KRWDZBQOSA-N
MW402.47 g/mol
LogP3.16
Rot. Bonds7

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 7775281) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID7775281
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(SC)cc1OC)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-4-21-20(25)22-18(23)17(13-8-6-5-7-9-13)27-19(24)15-11-10-14(28-3)12-16(15)26-2/h5-12,17H,4H2,1-3H3,(H2,21,22,23,25)/t17-/m0/s1
InChIKeyLGWBTWZGGJVVIX-KRWDZBQOSA-N
XLogP3.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate with MolForge

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Related Compounds

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate
CID 8611552
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 8526571
[(1R)-2-oxo-1,2-diphenylethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2347509
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 55316100
[(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-hydroxy-5-methoxybenzoate
CID 33278355
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-amino-4-fluorobenzoate
CID 55424594
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 7765259
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 2674891
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878447
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7862107

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 7775281) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate is CCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(SC)cc1OC)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is LGWBTWZGGJVVIX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-4-21-20(25)22-18(23)17(13-8-6-5-7-9-13)27-19(24)15-11-10-14(28-3)12-16(15)26-2/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-methoxy-4-methylsulfanylbenzoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 402.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 7775281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).