[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate

C13H16N2O4S — CID 8526457

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1SC
InChIInChI=1S/C13H16N2O4S/c1-8(11(16)15-13(18)14-2)19-12(17)9-6-4-5-7-10(9)20-3/h4-8H,1-3H3,(H2,14,15,16,18)/t8-/m0/s1
InChIKeyFNDASJNKOCNSHF-QMMMGPOBSA-N
MW296.35 g/mol
LogP1.41
Rot. Bonds4

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate (PubChem CID 8526457) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
PubChem CID8526457
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1SC
InChIInChI=1S/C13H16N2O4S/c1-8(11(16)15-13(18)14-2)19-12(17)9-6-4-5-7-10(9)20-3/h4-8H,1-3H3,(H2,14,15,16,18)/t8-/m0/s1
InChIKeyFNDASJNKOCNSHF-QMMMGPOBSA-N
XLogP1.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-methyl 2-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] benzene-1,2-dicarboxylate
CID 56504468
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 7738779
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7760772
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735820
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602760
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 7718152
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014196
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951515
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959481
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959482
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate (CID 8526457) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1SC.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
The InChIKey is FNDASJNKOCNSHF-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8(11(16)15-13(18)14-2)19-12(17)9-6-4-5-7-10(9)20-3/h4-8H,1-3H3,(H2,14,15,16,18)/t8-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate has a molecular weight of 296.35 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8526457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).