2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid

C13H11NO6S — CID 2376055

IUPAC2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCSC[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C13H11NO6S/c1-21-5-9(13(19)20)14-10(15)7-3-2-6(12(17)18)4-8(7)11(14)16/h2-4,9H,5H2,1H3,(H,17,18)(H,19,20)/t9-/m1/s1
InChIKeyLZMFDCBSTQPYAA-SECBINFHSA-N
MW309.30 g/mol
LogP0.80
Rot. Bonds5

About 2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 2376055) has the molecular formula C13H11NO6S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID2376055
Molecular FormulaC13H11NO6S
Molecular Weight309.30 g/mol
Exact Mass309.03
IUPAC Name2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCSC[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C13H11NO6S/c1-21-5-9(13(19)20)14-10(15)7-3-2-6(12(17)18)4-8(7)11(14)16/h2-4,9H,5H2,1H3,(H,17,18)(H,19,20)/t9-/m1/s1
InChIKeyLZMFDCBSTQPYAA-SECBINFHSA-N
XLogP0.80
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2191194
methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 10711970
2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752649
2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752631
1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
CID 887935
2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 61498776
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752637
4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 41094793
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 2376055) is 2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid is CSC[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is LZMFDCBSTQPYAA-SECBINFHSA-N. The full InChI is InChI=1S/C13H11NO6S/c1-21-5-9(13(19)20)14-10(15)7-3-2-6(12(17)18)4-8(7)11(14)16/h2-4,9H,5H2,1H3,(H,17,18)(H,19,20)/t9-/m1/s1.
What are the key properties of 2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 2376055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).