3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid

C9H14N2O4 — CID 165486012

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid
SMILESCNC(C(=O)O)C(C)N1C(=O)CCC1=O
InChIInChI=1S/C9H14N2O4/c1-5(8(10-2)9(14)15)11-6(12)3-4-7(11)13/h5,8,10H,3-4H2,1-2H3,(H,14,15)
InChIKeyKGHABDQNBSLSDO-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.80
Rot. Bonds4

About 3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid

3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid (PubChem CID 165486012) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid
PubChem CID165486012
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid
SMILESCNC(C(=O)O)C(C)N1C(=O)CCC1=O
InChIInChI=1S/C9H14N2O4/c1-5(8(10-2)9(14)15)11-6(12)3-4-7(11)13/h5,8,10H,3-4H2,1-2H3,(H,14,15)
InChIKeyKGHABDQNBSLSDO-UHFFFAOYSA-N
XLogP-0.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.80
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

2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 2770225
2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxyacetic acid
CID 14112493
1-(3-methylbutan-2-yl)pyrrolidine-2,5-dione
CID 122537450
2-(2,5-dioxopyrrolidin-1-yl)-3-(methylamino)propanoic acid
CID 142287139
2-(2,5-dioxopyrrolidin-1-yl)propanedioic acid
CID 15236441
1-[1-[bis[1-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]ethyl]pyrrolidine-2,5-dione
CID 18758823
(2S)-3-methyl-2-(methylamino)butanoic acid
CID 161459292
3-methyl-2-(methylamino)butanoic acid
CID 4378
2-(2,7-dioxoazepan-1-yl)propanoic acid
CID 43446708
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
(2R)-3,3-difluoro-2-(methylamino)propanoic acid
CID 150436276
3,4-dimethyl-2-(methylamino)pentanoic acid
CID 15385160

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid (CID 165486012) is 3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid is CNC(C(=O)O)C(C)N1C(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid?
The InChIKey is KGHABDQNBSLSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-5(8(10-2)9(14)15)11-6(12)3-4-7(11)13/h5,8,10H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid?
3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-2-(methylamino)butanoic acid is sourced from PubChem (CID 165486012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).