4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid

C13H20N2O6 — CID 54126611

IUPAC4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid
SMILESCC1(C)C(=O)N(CCCC(=O)O)C(=O)N1CCCC(=O)O
InChIInChI=1S/C13H20N2O6/c1-13(2)11(20)14(7-3-5-9(16)17)12(21)15(13)8-4-6-10(18)19/h3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNRKCGHUJRFNIQF-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.76
Rot. Bonds8

About 4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid

4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid (PubChem CID 54126611) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid
PubChem CID54126611
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid
SMILESCC1(C)C(=O)N(CCCC(=O)O)C(=O)N1CCCC(=O)O
InChIInChI=1S/C13H20N2O6/c1-13(2)11(20)14(7-3-5-9(16)17)12(21)15(13)8-4-6-10(18)19/h3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNRKCGHUJRFNIQF-UHFFFAOYSA-N
XLogP0.76
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid?
The IUPAC name of 4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid (CID 54126611) is 4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid is CC1(C)C(=O)N(CCCC(=O)O)C(=O)N1CCCC(=O)O.
What is the InChIKey of 4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid?
The InChIKey is NRKCGHUJRFNIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-13(2)11(20)14(7-3-5-9(16)17)12(21)15(13)8-4-6-10(18)19/h3-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid?
4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid has a molecular weight of 300.31 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-carboxypropyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid is sourced from PubChem (CID 54126611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).