3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid

C16H24N2O5 — CID 122544064

IUPAC3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)CCCN1C(=O)C=CC1=O)CC(=O)O
InChIInChI=1S/C16H24N2O5/c1-11(2)8-12(9-16(22)23)10-17-13(19)4-3-7-18-14(20)5-6-15(18)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,17,19)(H,22,23)
InChIKeyPTMPJSDGPQJWSQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP0.94
Rot. Bonds10

About 3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid

3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid (PubChem CID 122544064) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid
PubChem CID122544064
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)CCCN1C(=O)C=CC1=O)CC(=O)O
InChIInChI=1S/C16H24N2O5/c1-11(2)8-12(9-16(22)23)10-17-13(19)4-3-7-18-14(20)5-6-15(18)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,17,19)(H,22,23)
InChIKeyPTMPJSDGPQJWSQ-UHFFFAOYSA-N
XLogP0.94
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid (CID 122544064) is 3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)CCCN1C(=O)C=CC1=O)CC(=O)O.
What is the InChIKey of 3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid?
The InChIKey is PTMPJSDGPQJWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-11(2)8-12(9-16(22)23)10-17-13(19)4-3-7-18-14(20)5-6-15(18)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,17,19)(H,22,23).
What are the key properties of 3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid?
3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid has a molecular weight of 324.38 g/mol, XLogP of 0.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 122544064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).