3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid

C12H22N2O3 — CID 114593012

IUPAC3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid
SMILESCC1CC(C)C(C)N(C(=O)C(N)CC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-7-4-8(2)9(3)14(6-7)12(17)10(13)5-11(15)16/h7-10H,4-6,13H2,1-3H3,(H,15,16)
InChIKeyWEAVHALUIORIGH-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.68
Rot. Bonds3

About 3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid

3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid (PubChem CID 114593012) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid
PubChem CID114593012
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid
SMILESCC1CC(C)C(C)N(C(=O)C(N)CC(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-7-4-8(2)9(3)14(6-7)12(17)10(13)5-11(15)16/h7-10H,4-6,13H2,1-3H3,(H,15,16)
InChIKeyWEAVHALUIORIGH-UHFFFAOYSA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
CID 104939664
2-amino-5-methoxy-1-(2,3,5-trimethylpiperidin-1-yl)pentan-1-one
CID 114593016
3-amino-2-methyl-1-(2,3,5-trimethylpiperidin-1-yl)butan-1-one
CID 114593024
4-amino-2-methyl-1-(2,3,5-trimethylpiperidin-1-yl)butan-1-one
CID 114593083
2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)acetic acid
CID 114594573
ethyl 2,3,5-trimethylpiperidine-1-carboxylate
CID 114597475
2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile
CID 114593187
2-amino-1-(2,4-dimethylpyrrolidin-1-yl)butan-1-one
CID 115734693
(2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid
CID 104939771
3-amino-4-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-oxobutanoic acid
CID 64896319
3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-oxobutanoic acid
CID 81203659
4-methyl-2-(2,3,5-trimethylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114592344

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid (CID 114593012) is 3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid is CC1CC(C)C(C)N(C(=O)C(N)CC(=O)O)C1.
What is the InChIKey of 3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid?
The InChIKey is WEAVHALUIORIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7-4-8(2)9(3)14(6-7)12(17)10(13)5-11(15)16/h7-10H,4-6,13H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid?
3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid is sourced from PubChem (CID 114593012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).