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

C9H13N3O4 — CID 81063015

IUPAC3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)c1c[nH]c(=O)[nH]1)CC(=O)O
InChIInChI=1S/C9H13N3O4/c1-5(2-7(13)14)3-10-8(15)6-4-11-9(16)12-6/h4-5H,2-3H2,1H3,(H,10,15)(H,13,14)(H2,11,12,16)
InChIKeyRNPRHHICJGEUMW-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.46
Rot. Bonds5

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

3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (PubChem CID 81063015) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
PubChem CID81063015
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)c1c[nH]c(=O)[nH]1)CC(=O)O
InChIInChI=1S/C9H13N3O4/c1-5(2-7(13)14)3-10-8(15)6-4-11-9(16)12-6/h4-5H,2-3H2,1H3,(H,10,15)(H,13,14)(H2,11,12,16)
InChIKeyRNPRHHICJGEUMW-UHFFFAOYSA-N
XLogP-0.46
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxy-2-methylbutyl)-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 66109446
4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063917
5-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid
CID 82855211
N-(4-hydroxy-3-methylbutan-2-yl)-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 115770821
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
N-(2-hydroxy-2,4-dimethylpentyl)-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 66179483
4-benzamido-3-methylbutanoic acid
CID 81064617
N-[3-(methylamino)propyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 43600591
3-[[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65492254
N-(3-hydroxy-2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 65034365
3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid
CID 81063960
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (CID 81063015) is 3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is CC(CNC(=O)c1c[nH]c(=O)[nH]1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The InChIKey is RNPRHHICJGEUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5(2-7(13)14)3-10-8(15)6-4-11-9(16)12-6/h4-5H,2-3H2,1H3,(H,10,15)(H,13,14)(H2,11,12,16).
What are the key properties of 3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 81063015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).