1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C20H17NO6S — CID 2401440

IUPAC1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](C(=O)Oc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17NO6S/c1-28-9-8-15(21-18(22)13-4-2-3-5-14(13)19(21)23)20(24)27-12-6-7-16-17(10-12)26-11-25-16/h2-7,10,15H,8-9,11H2,1H3/t15-/m0/s1
InChIKeyHYDKBMMYTMRLEO-HNNXBMFYSA-N
MW399.42 g/mol
LogP2.74
Rot. Bonds6

About 1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 2401440) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID2401440
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](C(=O)Oc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17NO6S/c1-28-9-8-15(21-18(22)13-4-2-3-5-14(13)19(21)23)20(24)27-12-6-7-16-17(10-12)26-11-25-16/h2-7,10,15H,8-9,11H2,1H3/t15-/m0/s1
InChIKeyHYDKBMMYTMRLEO-HNNXBMFYSA-N
XLogP2.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401441
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41071000
(3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 8886668
[(3S)-2-oxooxolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2404854
(4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7698673
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328243
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7855604
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328276
1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534022

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of 1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 2401440) is 1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for 1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCC[C@@H](C(=O)Oc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is HYDKBMMYTMRLEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-28-9-8-15(21-18(22)13-4-2-3-5-14(13)19(21)23)20(24)27-12-6-7-16-17(10-12)26-11-25-16/h2-7,10,15H,8-9,11H2,1H3/t15-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 399.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 2401440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).