5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid

C15H25N3O3 — CID 103510572

IUPAC5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid
SMILESCn1cncc1C(=O)NCCC(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H25N3O3/c1-15(2,3)11(5-6-13(19)20)7-8-17-14(21)12-9-16-10-18(12)4/h9-11H,5-8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyRVCNNPPRNOTDDP-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.07
Rot. Bonds7

About 5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid

5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid (PubChem CID 103510572) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid
PubChem CID103510572
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid
SMILESCn1cncc1C(=O)NCCC(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H25N3O3/c1-15(2,3)11(5-6-13(19)20)7-8-17-14(21)12-9-16-10-18(12)4/h9-11H,5-8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyRVCNNPPRNOTDDP-UHFFFAOYSA-N
XLogP2.07
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 103510365
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid
CID 103510668
N-(3-chloropropyl)-3-methylimidazole-4-carboxamide
CID 103511152
N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide
CID 106156832
N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
CID 103510931
3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 126796065
N-(2-bromo-3-methylbutyl)-3-methylimidazole-4-carboxamide
CID 103512202
N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylimidazole-4-carboxamide
CID 106356199
N-[(4Z)-4-amino-4-hydroxyiminobutyl]-3-methylimidazole-4-carboxamide
CID 103511885

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid?
The IUPAC name of 5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid (CID 103510572) is 5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid is Cn1cncc1C(=O)NCCC(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid?
The InChIKey is RVCNNPPRNOTDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-15(2,3)11(5-6-13(19)20)7-8-17-14(21)12-9-16-10-18(12)4/h9-11H,5-8H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid?
5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[2-[(3-methylimidazole-4-carbonyl)amino]ethyl]hexanoic acid is sourced from PubChem (CID 103510572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).