3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid

C12H23N3O3 — CID 64896459

IUPAC3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid
SMILESCCN1CCC(N(C)C(=O)C(N)CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-3-15-6-4-9(5-7-15)14(2)12(18)10(13)8-11(16)17/h9-10H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyZOSJRYNBEUICCF-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.27
Rot. Bonds5

About 3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid

3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid (PubChem CID 64896459) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid
PubChem CID64896459
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid
SMILESCCN1CCC(N(C)C(=O)C(N)CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-3-15-6-4-9(5-7-15)14(2)12(18)10(13)8-11(16)17/h9-10H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyZOSJRYNBEUICCF-UHFFFAOYSA-N
XLogP-0.27
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[cyclopentyl(methyl)amino]-4-oxobutanoic acid
CID 64894882
(2R)-2-amino-N-(1-ethylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 119841949
2-amino-N-methyl-N-(1-methylpiperidin-4-yl)pentanamide
CID 60779990
(2R)-2-amino-N-methyl-N-(1-methylpiperidin-4-yl)pentanamide
CID 94166116
4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid
CID 43578327
(2R)-2-amino-N,4-dimethyl-N-(1-propylpiperidin-4-yl)pentanamide
CID 93469457
(2R)-2-amino-N-cyclobutyl-N-methylpentanamide
CID 103797073
N-(1-ethylpiperidin-4-yl)-N-methylpropanamide
CID 60724468
4-amino-5-[cyclopropyl(methyl)amino]-5-oxopentanoic acid
CID 64895995
N-(1-ethylpiperidin-4-yl)-N,2-dimethyl-3-(methylamino)propanamide;dihydrochloride
CID 119841952
2-[2-[(1-ethylpiperidin-4-yl)-methylamino]-2-oxoethoxy]acetic acid
CID 61326862
5-[(1-ethylpiperidin-4-yl)-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934557

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid (CID 64896459) is 3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid is CCN1CCC(N(C)C(=O)C(N)CC(=O)O)CC1.
What is the InChIKey of 3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid?
The InChIKey is ZOSJRYNBEUICCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-15-6-4-9(5-7-15)14(2)12(18)10(13)8-11(16)17/h9-10H,3-8,13H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid?
3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid has a molecular weight of 257.33 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).