4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid

C13H21N3O3 — CID 65299659

IUPAC4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NCCCCn1ccnc1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-13(2,12(18)19)9-11(17)15-5-3-4-7-16-8-6-14-10-16/h6,8,10H,3-5,7,9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyWMGLQKXIZWJOFR-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.28
Rot. Bonds8

About 4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid

4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65299659) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65299659
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NCCCCn1ccnc1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-13(2,12(18)19)9-11(17)15-5-3-4-7-16-8-6-14-10-16/h6,8,10H,3-5,7,9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyWMGLQKXIZWJOFR-UHFFFAOYSA-N
XLogP1.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 62822054
2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569804
4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61324907
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984
3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid
CID 115427121
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
3-imidazol-1-yl-2,2-dimethylpropanoic acid
CID 59815669
2-cyano-N-(6-imidazol-1-ylhexyl)acetamide
CID 110444916

Frequently Asked Questions

What is the IUPAC name of 4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid (CID 65299659) is 4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)NCCCCn1ccnc1)C(=O)O.
What is the InChIKey of 4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is WMGLQKXIZWJOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2,12(18)19)9-11(17)15-5-3-4-7-16-8-6-14-10-16/h6,8,10H,3-5,7,9H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid?
4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65299659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).