4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C13H21N3O3 — CID 61324907

IUPAC4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCn1ccnc1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-10(2)13(3,12(18)19)8-11(17)15-5-7-16-6-4-14-9-16/h4,6,9-10H,5,7-8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyNJBBAIGCVJRPGL-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.14
Rot. Bonds7

About 4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 61324907) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID61324907
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCn1ccnc1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-10(2)13(3,12(18)19)8-11(17)15-5-7-16-6-4-14-9-16/h4,6,9-10H,5,7-8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyNJBBAIGCVJRPGL-UHFFFAOYSA-N
XLogP1.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299659
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
2-bromo-N-(2-imidazol-1-ylethyl)propanamide
CID 82108600
2-hydroxy-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 103429654
N-(2-imidazol-1-ylethyl)-2-methoxyacetamide
CID 60724975
4-[2-(diethylamino)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529401
2-amino-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 61325537
2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide
CID 61325327
propan-2-yl N-(2-imidazol-1-ylethyl)carbamate
CID 116654702
6-(2-imidazol-1-ylethylamino)-6-oxohexanoic acid
CID 61325108
(2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962087
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197

Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 61324907) is 4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCCn1ccnc1)C(=O)O.
What is the InChIKey of 4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is NJBBAIGCVJRPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(2)13(3,12(18)19)8-11(17)15-5-7-16-6-4-14-9-16/h4,6,9-10H,5,7-8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 61324907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).