4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid

C12H18N2O5 — CID 81063012

IUPAC4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CCN1C(=O)CCC1=O)CC(=O)O
InChIInChI=1S/C12H18N2O5/c1-8(6-12(18)19)7-13-9(15)4-5-14-10(16)2-3-11(14)17/h8H,2-7H2,1H3,(H,13,15)(H,18,19)
InChIKeyYNNSNMLKRTYSSZ-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.25
Rot. Bonds7

About 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid

4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid (PubChem CID 81063012) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid
PubChem CID81063012
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CCN1C(=O)CCC1=O)CC(=O)O
InChIInChI=1S/C12H18N2O5/c1-8(6-12(18)19)7-13-9(15)4-5-14-10(16)2-3-11(14)17/h8H,2-7H2,1H3,(H,13,15)(H,18,19)
InChIKeyYNNSNMLKRTYSSZ-UHFFFAOYSA-N
XLogP-0.25
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.25
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

3-(2,5-dioxopyrrolidin-1-yl)-N-[(2S)-3-methyl-2-phenylbutyl]propanamide
CID 35009959
3-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 81063006
2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoic acid
CID 43170163
6-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid
CID 43352928
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
(2R)-2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926518
3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
4-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 81063631
(2R)-4-amino-2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxobutanoic acid
CID 107820981
N-(cyclopropylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 47021847
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 81064889

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid (CID 81063012) is 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid is CC(CNC(=O)CCN1C(=O)CCC1=O)CC(=O)O.
What is the InChIKey of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is YNNSNMLKRTYSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-8(6-12(18)19)7-13-9(15)4-5-14-10(16)2-3-11(14)17/h8H,2-7H2,1H3,(H,13,15)(H,18,19).
What are the key properties of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid?
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 270.28 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81063012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).