1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid

C11H17N3O3 — CID 106717107

IUPAC1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid
SMILESCC(C)CCNC(=O)Cn1cnc(C(=O)O)c1
InChIInChI=1S/C11H17N3O3/c1-8(2)3-4-12-10(15)6-14-5-9(11(16)17)13-7-14/h5,7-8H,3-4,6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyROKRBGMOWCUEQX-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.74
Rot. Bonds6

About 1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid

1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid (PubChem CID 106717107) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid
PubChem CID106717107
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid
SMILESCC(C)CCNC(=O)Cn1cnc(C(=O)O)c1
InChIInChI=1S/C11H17N3O3/c1-8(2)3-4-12-10(15)6-14-5-9(11(16)17)13-7-14/h5,7-8H,3-4,6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyROKRBGMOWCUEQX-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide
CID 106717474
N-(3-methylbutyl)-2-[4-[(propan-2-ylamino)methyl]imidazol-1-yl]acetamide
CID 106719405
1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496633
1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500384
1-[2-[(5-amino-4-methylpentanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500442
1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622293
1-(methylaminomethyl)imidazole-4-carboxylic acid
CID 174926083
N-(3-methylbutyl)-2-pyrrol-1-ylacetamide
CID 63809996
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
4-amino-1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 107344279
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-ethylimidazole-4-carboxylic acid;hydrochloride
CID 122156639

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid (CID 106717107) is 1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid is CC(C)CCNC(=O)Cn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid?
The InChIKey is ROKRBGMOWCUEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(2)3-4-12-10(15)6-14-5-9(11(16)17)13-7-14/h5,7-8H,3-4,6H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid?
1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 106717107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).