[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate

C15H20N2O4S — CID 7788596

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C15H20N2O4S/c1-9-5-6-10(2)12(7-9)22-8-13(18)21-11(3)14(19)17-15(20)16-4/h5-7,11H,8H2,1-4H3,(H2,16,17,19,20)/t11-/m0/s1
InChIKeyREORWOGJHVSGGJ-NSHDSACASA-N
MW324.40 g/mol
LogP1.78
Rot. Bonds5

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7788596) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7788596
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C15H20N2O4S/c1-9-5-6-10(2)12(7-9)22-8-13(18)21-11(3)14(19)17-15(20)16-4/h5-7,11H,8H2,1-4H3,(H2,16,17,19,20)/t11-/m0/s1
InChIKeyREORWOGJHVSGGJ-NSHDSACASA-N
XLogP1.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788613
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814561
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 18287800
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535106
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889784
(2R)-2-(2,5-dimethylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 7458289
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229689
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788619
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977161
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944833
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate
CID 7752693
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139385

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7788596) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate is CNC(=O)NC(=O)[C@H](C)OC(=O)CSc1cc(C)ccc1C.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is REORWOGJHVSGGJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-9-5-6-10(2)12(7-9)22-8-13(18)21-11(3)14(19)17-15(20)16-4/h5-7,11H,8H2,1-4H3,(H2,16,17,19,20)/t11-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 324.40 g/mol, XLogP of 1.78, 5 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-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7788596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).