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

C9H13N3O4 — CID 43151802

IUPAC4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1c[nH]c(=O)[nH]1
InChIInChI=1S/C9H13N3O4/c1-12(4-2-3-7(13)14)8(15)6-5-10-9(16)11-6/h5H,2-4H2,1H3,(H,13,14)(H2,10,11,16)
InChIKeyDJWHVMFFIZNMAF-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.36
Rot. Bonds5

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

4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (PubChem CID 43151802) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
PubChem CID43151802
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1c[nH]c(=O)[nH]1
InChIInChI=1S/C9H13N3O4/c1-12(4-2-3-7(13)14)8(15)6-5-10-9(16)11-6/h5H,2-4H2,1H3,(H,13,14)(H2,10,11,16)
InChIKeyDJWHVMFFIZNMAF-UHFFFAOYSA-N
XLogP-0.36
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]butanoic acid
CID 1761612
3-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 43361027
(2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 70215420
4-((2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)amino)-4-oxobutanoic acid
CID 927495
(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
1-(2-Oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-4-carboxylic acid
CID 28789383
4-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789533
(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-[[2-(2,4-Dioxopyrimidin-1-yl)acetyl]-methylamino]butanoic acid
CID 43172433
3-Methyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 43211043

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (CID 43151802) is 4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)c1c[nH]c(=O)[nH]1.
What is the InChIKey of 4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The InChIKey is DJWHVMFFIZNMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-12(4-2-3-7(13)14)8(15)6-5-10-9(16)11-6/h5H,2-4H2,1H3,(H,13,14)(H2,10,11,16).
What are the key properties of 4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43151802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).