6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid

C13H19NO6S — CID 167266885

IUPAC6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)CC(SCCC(=O)O)C1=O
InChIInChI=1S/C13H19NO6S/c15-10-8-9(21-7-5-12(18)19)13(20)14(10)6-3-1-2-4-11(16)17/h9H,1-8H2,(H,16,17)(H,18,19)
InChIKeyNUQXDNHRUQJJGD-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.97
Rot. Bonds10

About 6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid

6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 167266885) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID167266885
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)CC(SCCC(=O)O)C1=O
InChIInChI=1S/C13H19NO6S/c15-10-8-9(21-7-5-12(18)19)13(20)14(10)6-3-1-2-4-11(16)17/h9H,1-8H2,(H,16,17)(H,18,19)
InChIKeyNUQXDNHRUQJJGD-UHFFFAOYSA-N
XLogP0.97
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 18793813
7-[2,5-Dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoic acid
CID 59687898
4-[2-(2-Ethyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid
CID 68245847
16-(2,5-Dioxo-1-propylpyrrolidin-3-yl)sulfanylhexadecanoic acid
CID 70336558
6-(2,5-Dioxo-3-sulfanylpyrrolidin-1-YL)hexanoic acid
CID 71344049
(2R)-2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 88146933
(2S)-2-acetylsulfanyl-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 88146934
11-(2,4-Dioxo-1,3-thiazolidin-3-yl)undecanoic acid
CID 117725027
16-(1-Methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexadecanoic acid
CID 117982692
(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-(2,5-dioxopyrrolidin-1-yl)sulfanylhexanoic acid
CID 132148748
4-(2,5-Dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
6-(2,5-Dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid
CID 137401952

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 167266885) is 6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)CC(SCCC(=O)O)C1=O.
What is the InChIKey of 6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is NUQXDNHRUQJJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c15-10-8-9(21-7-5-12(18)19)13(20)14(10)6-3-1-2-4-11(16)17/h9H,1-8H2,(H,16,17)(H,18,19).
What are the key properties of 6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 167266885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).