2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid

C12H18N4O3 — CID 70945433

IUPAC2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)N1CCC(n2ccnc2)CC1)C(=O)O
InChIInChI=1S/C12H18N4O3/c13-10(12(18)19)7-11(17)15-4-1-9(2-5-15)16-6-3-14-8-16/h3,6,8-10H,1-2,4-5,7,13H2,(H,18,19)
InChIKeyDYYXGSFLTFGLQR-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.15
Rot. Bonds4

About 2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid

2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid (PubChem CID 70945433) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid
PubChem CID70945433
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)N1CCC(n2ccnc2)CC1)C(=O)O
InChIInChI=1S/C12H18N4O3/c13-10(12(18)19)7-11(17)15-4-1-9(2-5-15)16-6-3-14-8-16/h3,6,8-10H,1-2,4-5,7,13H2,(H,18,19)
InChIKeyDYYXGSFLTFGLQR-UHFFFAOYSA-N
XLogP-0.15
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(4-imidazol-1-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 67154491
2-amino-4-[(4-imidazol-1-ylpiperidin-1-yl)sulfonylamino]butanoic acid
CID 67154426
(1-aminocyclohexyl)-(4-imidazol-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119868735
N-(4-hydroxy-2,2-dimethylpentyl)-4-imidazol-1-ylpiperidine-1-carboxamide
CID 111507302
2-(2,3-dihydro-1H-inden-5-yl)-1-(4-imidazol-1-ylpiperidin-1-yl)ethanone
CID 51107647
(2S)-2-amino-4-oxo-4-piperidin-1-ylbutanoic acid
CID 67330383
(4-chlorophenyl)-(4-imidazol-1-ylpiperidin-1-yl)methanone
CID 47089047
2-amino-4-oxo-4-piperazin-1-ylbutanoic acid
CID 70945873
(4-imidazol-1-ylpiperidin-1-yl)-[(2R)-piperidin-2-yl]methanone
CID 119868706
4-imidazol-1-ylpiperidine-1-carbaldehyde
CID 56980966
(4-imidazol-1-ylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 136579926
4-imidazol-1-yl-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 71917763

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid (CID 70945433) is 2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid is NC(CC(=O)N1CCC(n2ccnc2)CC1)C(=O)O.
What is the InChIKey of 2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid?
The InChIKey is DYYXGSFLTFGLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c13-10(12(18)19)7-11(17)15-4-1-9(2-5-15)16-6-3-14-8-16/h3,6,8-10H,1-2,4-5,7,13H2,(H,18,19).
What are the key properties of 2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid?
2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid has a molecular weight of 266.30 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-imidazol-1-ylpiperidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 70945433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).