2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane

C13H22N2O4 — CID 142561754

IUPAC2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane
SMILESCC.CNCCCCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C11H16N2O4.C2H6/c1-12-7-3-2-4-8(11(16)17)13-9(14)5-6-10(13)15;1-2/h5-6,8,12H,2-4,7H2,1H3,(H,16,17);1-2H3
InChIKeyUSOLMBMGJMDINS-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.78
Rot. Bonds7

About 2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane

2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane (PubChem CID 142561754) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane
PubChem CID142561754
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane
SMILESCC.CNCCCCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C11H16N2O4.C2H6/c1-12-7-3-2-4-8(11(16)17)13-9(14)5-6-10(13)15;1-2/h5-6,8,12H,2-4,7H2,1H3,(H,16,17);1-2H3
InChIKeyUSOLMBMGJMDINS-UHFFFAOYSA-N
XLogP0.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222
(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
CID 82679809
2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione
CID 159525220
3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 177180351
(2S)-2-amino-6-(methylamino)hexanoic acid;ethane
CID 144761266
2-(2,5-dioxopyrrol-1-yl)hexanoyl chloride
CID 86594965
2-(2,5-dioxopyrrol-1-yl)-3-(disulfanylamino)propanoic acid
CID 138492249
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
CID 72713182
5-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 23174647
2-tert-butyl-6-(methylamino)hexanoic acid
CID 87524878
(2S)-2-(dimethylamino)-6-(methylamino)hexanoic acid
CID 54093376

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane (CID 142561754) is 2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane is CC.CNCCCCC(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane?
The InChIKey is USOLMBMGJMDINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4.C2H6/c1-12-7-3-2-4-8(11(16)17)13-9(14)5-6-10(13)15;1-2/h5-6,8,12H,2-4,7H2,1H3,(H,16,17);1-2H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane?
2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane has a molecular weight of 270.33 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane is sourced from PubChem (CID 142561754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).