3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid

C12H20N2O5 — CID 64895769

IUPAC3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCCCC1CCC(=O)O
InChIInChI=1S/C12H20N2O5/c13-9(7-11(17)18)12(19)14-6-2-1-3-8(14)4-5-10(15)16/h8-9H,1-7,13H2,(H,15,16)(H,17,18)
InChIKeyWLETTXLDACYOSU-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.03
Rot. Bonds6

About 3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid

3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 64895769) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID64895769
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCCCC1CCC(=O)O
InChIInChI=1S/C12H20N2O5/c13-9(7-11(17)18)12(19)14-6-2-1-3-8(14)4-5-10(15)16/h8-9H,1-7,13H2,(H,15,16)(H,17,18)
InChIKeyWLETTXLDACYOSU-UHFFFAOYSA-N
XLogP0.03
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-amino-5-methoxypentanoyl)piperidin-2-yl]propanoic acid
CID 81088985
3-[1-(3-amino-2-methylpropanoyl)piperidin-2-yl]propanoic acid
CID 62668947
3-[1-(dicyclopropylmethylcarbamoyl)piperidin-2-yl]propanoic acid
CID 62211691
(2S)-2-amino-1-[2-(2-hydroxyethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61149139
3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid
CID 124695958
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid
CID 120606666
2-amino-1-(2-ethylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119261722
(2S)-2-amino-1-[2-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61155952
3-[1-(3-ethylpentan-2-ylcarbamoyl)piperidin-2-yl]propanoic acid
CID 63843411
2-amino-1-(2-ethylazepan-1-yl)butan-1-one
CID 115734570
3-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 107218030

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid (CID 64895769) is 3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)N1CCCCC1CCC(=O)O.
What is the InChIKey of 3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is WLETTXLDACYOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c13-9(7-11(17)18)12(19)14-6-2-1-3-8(14)4-5-10(15)16/h8-9H,1-7,13H2,(H,15,16)(H,17,18).
What are the key properties of 3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid?
3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 64895769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).