3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid

C11H17N3O3 — CID 115427121

IUPAC3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)CCn1ccnc1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-11(2,10(16)17)7-13-9(15)3-5-14-6-4-12-8-14/h4,6,8H,3,5,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyKNCUIUREVKRJAJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.50
Rot. Bonds6

About 3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid

3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid (PubChem CID 115427121) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid
PubChem CID115427121
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)CCn1ccnc1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-11(2,10(16)17)7-13-9(15)3-5-14-6-4-12-8-14/h4,6,8H,3,5,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyKNCUIUREVKRJAJ-UHFFFAOYSA-N
XLogP0.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydroxy-2-methylpropyl)-3-imidazol-1-ylpropanamide
CID 66171307
N-(3-amino-2,2-difluoropropyl)-3-imidazol-1-ylpropanamide
CID 114383724
4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299659
3-imidazol-1-yl-2,2-dimethylpropanoic acid
CID 59815669
2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 115427037
N-(2-hydroxy-2,3-dimethylbutyl)-4-imidazol-1-ylbutanamide
CID 111483635
N-(2-aminopropyl)-3-imidazol-1-ylpropanamide
CID 63733352
N-(3-hydroxy-2,2,4-trimethylpentyl)-4-imidazol-1-ylbutanamide
CID 109380543
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
N-(4-hydroxypentyl)-3-imidazol-1-ylpropanamide
CID 107299783
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid (CID 115427121) is 3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)CCn1ccnc1)C(=O)O.
What is the InChIKey of 3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid?
The InChIKey is KNCUIUREVKRJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,10(16)17)7-13-9(15)3-5-14-6-4-12-8-14/h4,6,8H,3,5,7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid?
3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).