5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid

C13H21N3O3 — CID 107971710

IUPAC5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid
SMILESCn1cnc(C(=O)NC(CC(=O)O)CC(C)(C)C)c1
InChIInChI=1S/C13H21N3O3/c1-13(2,3)6-9(5-11(17)18)15-12(19)10-7-16(4)8-14-10/h7-9H,5-6H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyAMWCFKNEPXXKBD-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.43
Rot. Bonds5

About 5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid

5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid (PubChem CID 107971710) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid
PubChem CID107971710
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid
SMILESCn1cnc(C(=O)NC(CC(=O)O)CC(C)(C)C)c1
InChIInChI=1S/C13H21N3O3/c1-13(2,3)6-9(5-11(17)18)15-12(19)10-7-16(4)8-14-10/h7-9H,5-6H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyAMWCFKNEPXXKBD-UHFFFAOYSA-N
XLogP1.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chloropyrazine-2-carbonyl)amino]-5,5-dimethylhexanoic acid
CID 107371683
(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid
CID 107971770
N-(1-amino-3-methoxypropan-2-yl)-1-methylimidazole-4-carboxamide
CID 106180129
N-(1-aminopropan-2-yl)-1-methylimidazole-4-carboxamide
CID 107973269
4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
N-(4-hydroxy-3-methylbutan-2-yl)-1-methylimidazole-4-carboxamide
CID 103860562
N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975233
N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107972197
N-(3-bromo-2-methylbutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975347
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid
CID 107971318
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 107971719
N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107974224

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid?
The IUPAC name of 5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid (CID 107971710) is 5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid is Cn1cnc(C(=O)NC(CC(=O)O)CC(C)(C)C)c1.
What is the InChIKey of 5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid?
The InChIKey is AMWCFKNEPXXKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2,3)6-9(5-11(17)18)15-12(19)10-7-16(4)8-14-10/h7-9H,5-6H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid?
5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 107971710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).