(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate

C17H16N2O5S — CID 9063583

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
SMILESCSC[C@H](C(=O)OCc1cc(C)on1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H16N2O5S/c1-10-7-11(18-24-10)8-23-17(22)14(9-25-2)19-15(20)12-5-3-4-6-13(12)16(19)21/h3-7,14H,8-9H2,1-2H3/t14-/m1/s1
InChIKeyGIMDISDQNCTTQT-CQSZACIVSA-N
MW360.39 g/mol
LogP2.05
Rot. Bonds6

About (5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate

(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate (PubChem CID 9063583) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
PubChem CID9063583
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
SMILESCSC[C@H](C(=O)OCc1cc(C)on1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H16N2O5S/c1-10-7-11(18-24-10)8-23-17(22)14(9-25-2)19-15(20)12-5-3-4-6-13(12)16(19)21/h3-7,14H,8-9H2,1-2H3/t14-/m1/s1
InChIKeyGIMDISDQNCTTQT-CQSZACIVSA-N
XLogP2.05
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 8933462
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3336690
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 51486286
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41492662
1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401440
1,3-benzodioxol-5-yl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401441
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 8977460
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41250486
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
(3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 8886668
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 10711970

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate (CID 9063583) is (5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate is CSC[C@H](C(=O)OCc1cc(C)on1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
The InChIKey is GIMDISDQNCTTQT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-10-7-11(18-24-10)8-23-17(22)14(9-25-2)19-15(20)12-5-3-4-6-13(12)16(19)21/h3-7,14H,8-9H2,1-2H3/t14-/m1/s1.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate has a molecular weight of 360.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate is sourced from PubChem (CID 9063583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).