3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid

C8H11N3O4 — CID 43361027

IUPAC3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1c[nH]c(=O)[nH]1
InChIInChI=1S/C8H11N3O4/c1-4(2-6(12)13)10-7(14)5-3-9-8(15)11-5/h3-4H,2H2,1H3,(H,10,14)(H,12,13)(H2,9,11,15)
InChIKeyJTOXQWYZPIITPH-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.70
Rot. Bonds4

About 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid

3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (PubChem CID 43361027) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
PubChem CID43361027
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1c[nH]c(=O)[nH]1
InChIInChI=1S/C8H11N3O4/c1-4(2-6(12)13)10-7(14)5-3-9-8(15)11-5/h3-4H,2H2,1H3,(H,10,14)(H,12,13)(H2,9,11,15)
InChIKeyJTOXQWYZPIITPH-UHFFFAOYSA-N
XLogP-0.70
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid
CID 28789495
Ethyl 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoate
CID 61808940
(2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 70215420
(2S)-2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-methylselanylbutanoic acid
CID 176148875
(2R)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789341
(2S)-3-methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789343
4-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789533
(2R)-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid
CID 28789624
(2S)-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]propanoic acid
CID 28789626
(2R)-4-amino-4-oxo-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28790333
(2S)-4-amino-4-oxo-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28790335
4-[Methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 43151802

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (CID 43361027) is 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)c1c[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The InChIKey is JTOXQWYZPIITPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-4(2-6(12)13)10-7(14)5-3-9-8(15)11-5/h3-4H,2H2,1H3,(H,10,14)(H,12,13)(H2,9,11,15).
What are the key properties of 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid has a molecular weight of 213.19 g/mol, XLogP of -0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43361027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).