methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C15H15NO6S — CID 10711970

IUPACmethyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N([C@@H](CSC)C(=O)OC)C2=O
InChIInChI=1S/C15H15NO6S/c1-21-14(19)8-4-5-9-10(6-8)13(18)16(12(9)17)11(7-23-3)15(20)22-2/h4-6,11H,7H2,1-3H3/t11-/m0/s1
InChIKeyZJDOABHKXCOPKF-NSHDSACASA-N
MW337.35 g/mol
LogP0.97
Rot. Bonds5

About methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate

methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 10711970) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID10711970
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Namemethyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N([C@@H](CSC)C(=O)OC)C2=O
InChIInChI=1S/C15H15NO6S/c1-21-14(19)8-4-5-9-10(6-8)13(18)16(12(9)17)11(7-23-3)15(20)22-2/h4-6,11H,7H2,1-3H3/t11-/m0/s1
InChIKeyZJDOABHKXCOPKF-NSHDSACASA-N
XLogP0.97
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2376055
methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate
CID 10588807
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate
CID 8000624
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate
CID 42938054
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 8977460
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 10711970) is methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N([C@@H](CSC)C(=O)OC)C2=O.
What is the InChIKey of methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZJDOABHKXCOPKF-NSHDSACASA-N. The full InChI is InChI=1S/C15H15NO6S/c1-21-14(19)8-4-5-9-10(6-8)13(18)16(12(9)17)11(7-23-3)15(20)22-2/h4-6,11H,7H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 337.35 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 10711970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).