[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate

C14H18N2O5S — CID 8014196

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(SC)cc1OC
InChIInChI=1S/C14H18N2O5S/c1-8(12(17)16-14(19)15-2)21-13(18)10-6-5-9(22-4)7-11(10)20-3/h5-8H,1-4H3,(H2,15,16,17,19)/t8-/m0/s1
InChIKeyCDROMYUUORMSGU-QMMMGPOBSA-N
MW326.37 g/mol
LogP1.42
Rot. Bonds5

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 8014196) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID8014196
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(SC)cc1OC
InChIInChI=1S/C14H18N2O5S/c1-8(12(17)16-14(19)15-2)21-13(18)10-6-5-9(22-4)7-11(10)20-3/h5-8H,1-4H3,(H2,15,16,17,19)/t8-/m0/s1
InChIKeyCDROMYUUORMSGU-QMMMGPOBSA-N
XLogP1.42
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate with MolForge

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Related Compounds

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014213
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509276
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526457
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951515
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 7767644
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[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
1-O-methyl 2-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] benzene-1,2-dicarboxylate
CID 56504468
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7775281
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387928
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 46626776

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate (CID 8014196) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(SC)cc1OC.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is CDROMYUUORMSGU-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-8(12(17)16-14(19)15-2)21-13(18)10-6-5-9(22-4)7-11(10)20-3/h5-8H,1-4H3,(H2,15,16,17,19)/t8-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 326.37 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 8014196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).