2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid

C14H20N2O5 — CID 68753883

IUPAC2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O5/c1-10(14(20)21)15(2)11(17)6-4-3-5-9-16-12(18)7-8-13(16)19/h7-8,10H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyMRLFQZZCESDTSL-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.40
Rot. Bonds8

About 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid

2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid (PubChem CID 68753883) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
PubChem CID68753883
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O5/c1-10(14(20)21)15(2)11(17)6-4-3-5-9-16-12(18)7-8-13(16)19/h7-8,10H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyMRLFQZZCESDTSL-UHFFFAOYSA-N
XLogP0.40
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Maleimidoundecanoic acid
CID 18477222
Maleimidocaproic acid
CID 22352954
Maleimidobutyric acid
CID 22630718
Maleimidocaproyl valine
CID 66850554
Maleimido-caproyl-valine
CID 118277119
2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid
CID 90826157
r-2-Acetylamino-6-(2,5-dihydro-2-oxo-1h-pyrrol-1-yl)-1-hexanoic acid
CID 132275741
6-Amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
CID 18671256
2-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
CID 19591320
6-Amino-2-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 19766657
6-amino-2-[bis[(E)-but-2-enoyl]amino]hexanoic acid
CID 20131973
(2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 20677112

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid?
The IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid (CID 68753883) is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid?
The InChIKey is MRLFQZZCESDTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-10(14(20)21)15(2)11(17)6-4-3-5-9-16-12(18)7-8-13(16)19/h7-8,10H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid?
2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid is sourced from PubChem (CID 68753883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).