5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid

C12H18N2O4 — CID 174928602

IUPAC5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid
SMILESCCC(CCCC(=O)O)CNN1C(=O)C=CC1=O
InChIInChI=1S/C12H18N2O4/c1-2-9(4-3-5-12(17)18)8-13-14-10(15)6-7-11(14)16/h6-7,9,13H,2-5,8H2,1H3,(H,17,18)
InChIKeyUWWWCNWIMBBDHJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.70
Rot. Bonds8

About 5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid

5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid (PubChem CID 174928602) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid.

Molecular Properties

Compound Name5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid
PubChem CID174928602
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid
SMILESCCC(CCCC(=O)O)CNN1C(=O)C=CC1=O
InChIInChI=1S/C12H18N2O4/c1-2-9(4-3-5-12(17)18)8-13-14-10(15)6-7-11(14)16/h6-7,9,13H,2-5,8H2,1H3,(H,17,18)
InChIKeyUWWWCNWIMBBDHJ-UHFFFAOYSA-N
XLogP0.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-maleimido-6-aminocaproic acid
CID 19361018
(3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide
CID 122512544
11-[(2,5-Dioxopyrrol-1-yl)amino]undecanoic acid
CID 141553607
12-[(2,5-Dioxopyrrol-1-yl)amino]dodecanoic acid
CID 141553608
(2,5-Dioxopyrrolidin-1-yl) 5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoate
CID 174833612

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid?
The IUPAC name of 5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid (CID 174928602) is 5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid.
What is the SMILES notation for 5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid?
The canonical SMILES for 5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid is CCC(CCCC(=O)O)CNN1C(=O)C=CC1=O.
What is the InChIKey of 5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid?
The InChIKey is UWWWCNWIMBBDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-9(4-3-5-12(17)18)8-13-14-10(15)6-7-11(14)16/h6-7,9,13H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid?
5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,5-dioxopyrrol-1-yl)amino]methyl]heptanoic acid is sourced from PubChem (CID 174928602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).