2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid

C10H13NO4 — CID 16790024

IUPAC2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4/c1-3-6(2)9(10(14)15)11-7(12)4-5-8(11)13/h4-6,9H,3H2,1-2H3,(H,14,15)
InChIKeyQKTVJFYSLOTNGG-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.41
Rot. Bonds4

About 2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid

2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid (PubChem CID 16790024) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid
PubChem CID16790024
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4/c1-3-6(2)9(10(14)15)11-7(12)4-5-8(11)13/h4-6,9H,3H2,1-2H3,(H,14,15)
InChIKeyQKTVJFYSLOTNGG-UHFFFAOYSA-N
XLogP0.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbutanoic acid
CID 16782869
N-maleoyl-l-valine
CID 11651318
Maleimidocaproic acid
CID 22352954
Maleimidobutyric acid
CID 22630718
Maleimido-caproyl-valine
CID 118277119
2-(2,5-Dioxopyrrol-1-yl)-4-methylpentanoic acid
CID 319939
(s)-N-maleoyl-l-leucine methyl ester
CID 101270390
(2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid
CID 11564732
2-(2,5-Dioxopyrrol-1-yl)pentanedioic acid
CID 19973384
2-(3-Methyl-2,5-dioxopyrrol-1-yl)hexanoic acid
CID 22114214
(2R)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoic acid
CID 30072332
4-Methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid
CID 43345948

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid (CID 16790024) is 2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid is CCC(C)C(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid?
The InChIKey is QKTVJFYSLOTNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-6(2)9(10(14)15)11-7(12)4-5-8(11)13/h4-6,9H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid?
2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid is sourced from PubChem (CID 16790024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).