[(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C19H22N2O6S — CID 11894439

IUPAC[(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCOC(=O)N[C@H]1CSC[C@H]1OC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O6S/c1-10(2)15(21-16(22)11-6-4-5-7-12(11)17(21)23)18(24)27-14-9-28-8-13(14)20-19(25)26-3/h4-7,10,13-15H,8-9H2,1-3H3,(H,20,25)/t13-,14+,15+/m0/s1
InChIKeyYAJXRJGSGUCCOB-RRFJBIMHSA-N
MW406.46 g/mol
LogP1.69
Rot. Bonds5

About [(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 11894439) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is [(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID11894439
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name[(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCOC(=O)N[C@H]1CSC[C@H]1OC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O6S/c1-10(2)15(21-16(22)11-6-4-5-7-12(11)17(21)23)18(24)27-14-9-28-8-13(14)20-19(25)26-3/h4-7,10,13-15H,8-9H2,1-3H3,(H,20,25)/t13-,14+,15+/m0/s1
InChIKeyYAJXRJGSGUCCOB-RRFJBIMHSA-N
XLogP1.69
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533815
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate
CID 55349281
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533867
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534030
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
CID 3903323
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533950
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-piperidin-3-ylbutanamide
CID 119427532
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305816
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 11894439) is [(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is COC(=O)N[C@H]1CSC[C@H]1OC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is YAJXRJGSGUCCOB-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-10(2)15(21-16(22)11-6-4-5-7-12(11)17(21)23)18(24)27-14-9-28-8-13(14)20-19(25)26-3/h4-7,10,13-15H,8-9H2,1-3H3,(H,20,25)/t13-,14+,15+/m0/s1.
What are the key properties of [(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 406.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 11894439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).