4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid

C16H27NO4S — CID 146649888

IUPAC4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCCC(C)(CC)CCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C16H27NO4S/c1-4-16(3,5-2)8-10-22-12-11-13(18)17(15(12)21)9-6-7-14(19)20/h12H,4-11H2,1-3H3,(H,19,20)
InChIKeyYFZOSGVXOITEPQ-UHFFFAOYSA-N
MW329.46 g/mol
LogP2.93
Rot. Bonds10

About 4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid

4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 146649888) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is 4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID146649888
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCCC(C)(CC)CCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C16H27NO4S/c1-4-16(3,5-2)8-10-22-12-11-13(18)17(15(12)21)9-6-7-14(19)20/h12H,4-11H2,1-3H3,(H,19,20)
InChIKeyYFZOSGVXOITEPQ-UHFFFAOYSA-N
XLogP2.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid (CID 146649888) is 4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid is CCC(C)(CC)CCSC1CC(=O)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is YFZOSGVXOITEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-4-16(3,5-2)8-10-22-12-11-13(18)17(15(12)21)9-6-7-14(19)20/h12H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 329.46 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146649888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).