methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate

C14H15NO5S — CID 11876874

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
SMILESCOC(=O)[C@H](CC[S@@](C)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO5S/c1-20-14(18)11(7-8-21(2)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,11H,7-8H2,1-2H3/t11-,21+/m0/s1
InChIKeyDGMCKCSWJWXVQK-WIUDPPPLSA-N
MW309.34 g/mol
LogP0.59
Rot. Bonds5

About methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate (PubChem CID 11876874) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
PubChem CID11876874
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
SMILESCOC(=O)[C@H](CC[S@@](C)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO5S/c1-20-14(18)11(7-8-21(2)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,11H,7-8H2,1-2H3/t11-,21+/m0/s1
InChIKeyDGMCKCSWJWXVQK-WIUDPPPLSA-N
XLogP0.59
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate
CID 102466667
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl 2-(1,3-dioxoisoindol-2-yl)-7,7,7-trifluoro-6-hydroxyheptanoate
CID 146517907
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide
CID 134160206
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate
CID 54174040
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate (CID 11876874) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate is COC(=O)[C@H](CC[S@@](C)=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate?
The InChIKey is DGMCKCSWJWXVQK-WIUDPPPLSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-20-14(18)11(7-8-21(2)19)15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,11H,7-8H2,1-2H3/t11-,21+/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate has a molecular weight of 309.34 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate is sourced from PubChem (CID 11876874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).