2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid

C10H15N3O3 — CID 103510668

IUPAC2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid
SMILESCn1cncc1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-10(2,9(15)16)5-12-8(14)7-4-11-6-13(7)3/h4,6H,5H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyNHGAXGBUEDGMBL-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.26
Rot. Bonds4

About 2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid

2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid (PubChem CID 103510668) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid
PubChem CID103510668
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid
SMILESCn1cncc1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-10(2,9(15)16)5-12-8(14)7-4-11-6-13(7)3/h4,6H,5H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyNHGAXGBUEDGMBL-UHFFFAOYSA-N
XLogP0.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 126796065
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249467
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
2,2-dimethyl-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 81369355
6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 103510365
5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid
CID 103510572
N-(3-chloropropyl)-3-methylimidazole-4-carboxamide
CID 103511152
2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107832370
(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107834565
N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
CID 103510931
N-(2-bromo-3-methylbutyl)-3-methylimidazole-4-carboxamide
CID 103512202
N-(4-bromo-2-methylbutan-2-yl)-3-methylimidazole-4-carboxamide
CID 103512212

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid (CID 103510668) is 2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid is Cn1cncc1C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid?
The InChIKey is NHGAXGBUEDGMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-10(2,9(15)16)5-12-8(14)7-4-11-6-13(7)3/h4,6H,5H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid?
2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 103510668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).