5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid

C16H16N2O8S — CID 43860581

IUPAC5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESCC(=O)NC(CSC1CC(=O)N(c2ccc(O)c(C(=O)O)c2)C1=O)C(=O)O
InChIInChI=1S/C16H16N2O8S/c1-7(19)17-10(16(25)26)6-27-12-5-13(21)18(14(12)22)8-2-3-11(20)9(4-8)15(23)24/h2-4,10,12,20H,5-6H2,1H3,(H,17,19)(H,23,24)(H,25,26)
InChIKeyYPCXSUFBIADCDR-UHFFFAOYSA-N
MW396.38 g/mol
LogP0.04
Rot. Bonds7

About 5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid

5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid (PubChem CID 43860581) has the molecular formula C16H16N2O8S and a molecular weight of 396.38 g/mol. Its IUPAC name is 5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
PubChem CID43860581
Molecular FormulaC16H16N2O8S
Molecular Weight396.38 g/mol
Exact Mass396.06
IUPAC Name5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESCC(=O)NC(CSC1CC(=O)N(c2ccc(O)c(C(=O)O)c2)C1=O)C(=O)O
InChIInChI=1S/C16H16N2O8S/c1-7(19)17-10(16(25)26)6-27-12-5-13(21)18(14(12)22)8-2-3-11(20)9(4-8)15(23)24/h2-4,10,12,20H,5-6H2,1H3,(H,17,19)(H,23,24)(H,25,26)
InChIKeyYPCXSUFBIADCDR-UHFFFAOYSA-N
XLogP0.04
TPSA161.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

(2S)-2-acetamido-3-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404742
(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 51568653
(2R)-2-acetamido-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404725
(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27405054
(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404774
2-acetamido-3-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43843972
(2S)-2-acetamido-3-[(3S)-1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 98187269
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66113773
2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 4528077
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid (CID 43860581) is 5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid is CC(=O)NC(CSC1CC(=O)N(c2ccc(O)c(C(=O)O)c2)C1=O)C(=O)O.
What is the InChIKey of 5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The InChIKey is YPCXSUFBIADCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O8S/c1-7(19)17-10(16(25)26)6-27-12-5-13(21)18(14(12)22)8-2-3-11(20)9(4-8)15(23)24/h2-4,10,12,20H,5-6H2,1H3,(H,17,19)(H,23,24)(H,25,26).
What are the key properties of 5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid has a molecular weight of 396.38 g/mol, XLogP of 0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 43860581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).