[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate

C20H20N2O4S2 — CID 7744502

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c1-21-20(25)22-17(23)16(13-5-3-2-4-6-13)26-18(24)14-7-9-15(10-8-14)19-27-11-12-28-19/h2-10,16,19H,11-12H2,1H3,(H2,21,22,23,25)/t16-/m0/s1
InChIKeyQWPDPVCLCHFCRW-INIZCTEOSA-N
MW416.52 g/mol
LogP3.52
Rot. Bonds5

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744502) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744502
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c1-21-20(25)22-17(23)16(13-5-3-2-4-6-13)26-18(24)14-7-9-15(10-8-14)19-27-11-12-28-19/h2-10,16,19H,11-12H2,1H3,(H2,21,22,23,25)/t16-/m0/s1
InChIKeyQWPDPVCLCHFCRW-INIZCTEOSA-N
XLogP3.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate with MolForge

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Related Compounds

1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 8017829
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2675002
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2675000
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239182
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-fluoro-4-methoxybenzoate
CID 7523142
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-sulfamoylthiophene-3-carboxylate
CID 55462894
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065111
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619236
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385480

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744502) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate is CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is QWPDPVCLCHFCRW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-21-20(25)22-17(23)16(13-5-3-2-4-6-13)26-18(24)14-7-9-15(10-8-14)19-27-11-12-28-19/h2-10,16,19H,11-12H2,1H3,(H2,21,22,23,25)/t16-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 416.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).