3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid

C15H21N3O3 — CID 64896822

IUPAC3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H21N3O3/c16-13(10-14(19)20)15(21)18-8-6-17(7-9-18)11-12-4-2-1-3-5-12/h1-5,13H,6-11,16H2,(H,19,20)
InChIKeyABVRGHZHYZXTQX-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.13
Rot. Bonds5

About 3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid

3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 64896822) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID64896822
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H21N3O3/c16-13(10-14(19)20)15(21)18-8-6-17(7-9-18)11-12-4-2-1-3-5-12/h1-5,13H,6-11,16H2,(H,19,20)
InChIKeyABVRGHZHYZXTQX-UHFFFAOYSA-N
XLogP0.13
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
3-amino-4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanamide
CID 60938311
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid (CID 64896822) is 3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is ABVRGHZHYZXTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-13(10-14(19)20)15(21)18-8-6-17(7-9-18)11-12-4-2-1-3-5-12/h1-5,13H,6-11,16H2,(H,19,20).
What are the key properties of 3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid?
3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 64896822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).