2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid

C14H13NO8S — CID 2191194

IUPAC2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCS(=O)(=O)CC[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C14H13NO8S/c1-24(22,23)5-4-10(14(20)21)15-11(16)8-3-2-7(13(18)19)6-9(8)12(15)17/h2-3,6,10H,4-5H2,1H3,(H,18,19)(H,20,21)/t10-/m1/s1
InChIKeyRTYPQKDAFQMBCD-SNVBAGLBSA-N
MW355.32 g/mol
LogP-0.13
Rot. Bonds6

About 2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 2191194) has the molecular formula C14H13NO8S and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID2191194
Molecular FormulaC14H13NO8S
Molecular Weight355.32 g/mol
Exact Mass355.04
IUPAC Name2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCS(=O)(=O)CC[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C14H13NO8S/c1-24(22,23)5-4-10(14(20)21)15-11(16)8-3-2-7(13(18)19)6-9(8)12(15)17/h2-3,6,10H,4-5H2,1H3,(H,18,19)(H,20,21)/t10-/m1/s1
InChIKeyRTYPQKDAFQMBCD-SNVBAGLBSA-N
XLogP-0.13
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2376055
phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186559
[2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126185736
(4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126184651
2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752631
2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752649
(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186149
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
(4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 6593050
1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
CID 887935
(2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide
CID 1259206

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 2191194) is 2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid is CS(=O)(=O)CC[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is RTYPQKDAFQMBCD-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H13NO8S/c1-24(22,23)5-4-10(14(20)21)15-11(16)8-3-2-7(13(18)19)6-9(8)12(15)17/h2-3,6,10H,4-5H2,1H3,(H,18,19)(H,20,21)/t10-/m1/s1.
What are the key properties of 2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 355.32 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 2191194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).