(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate

C18H18N2O5S — CID 8933462

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
SMILESCSC[C@@H](C(=O)OCc1c(C)noc1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H18N2O5S/c1-10-14(11(2)25-19-10)8-24-18(23)15(9-26-3)20-16(21)12-6-4-5-7-13(12)17(20)22/h4-7,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyDQKAIEACSLNVBY-HNNXBMFYSA-N
MW374.42 g/mol
LogP2.36
Rot. Bonds6

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate (PubChem CID 8933462) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
PubChem CID8933462
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
SMILESCSC[C@@H](C(=O)OCc1c(C)noc1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H18N2O5S/c1-10-14(11(2)25-19-10)8-24-18(23)15(9-26-3)20-16(21)12-6-4-5-7-13(12)17(20)22/h4-7,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyDQKAIEACSLNVBY-HNNXBMFYSA-N
XLogP2.36
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.36
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 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3336690
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 9063583
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-phenyl-2-pyrazol-1-ylacetate
CID 95586292
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 8977460
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 4781705
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4242540
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41250486
methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate
CID 10588807
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 51486286
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanoate
CID 135872857
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-phenylphenoxy)acetate
CID 2364688
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate (CID 8933462) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate is CSC[C@@H](C(=O)OCc1c(C)noc1C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
The InChIKey is DQKAIEACSLNVBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-10-14(11(2)25-19-10)8-24-18(23)15(9-26-3)20-16(21)12-6-4-5-7-13(12)17(20)22/h4-7,15H,8-9H2,1-3H3/t15-/m0/s1.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate has a molecular weight of 374.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate is sourced from PubChem (CID 8933462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).