1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid

C13H22N2O4S — CID 63125337

IUPAC1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CCSCC(N)=O)CC1
InChIInChI=1S/C13H22N2O4S/c1-2-13(12(18)19)4-6-15(7-5-13)11(17)3-8-20-9-10(14)16/h2-9H2,1H3,(H2,14,16)(H,18,19)
InChIKeyACWSNBGIUVYJHW-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.70
Rot. Bonds7

About 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid

1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 63125337) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID63125337
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CCSCC(N)=O)CC1
InChIInChI=1S/C13H22N2O4S/c1-2-13(12(18)19)4-6-15(7-5-13)11(17)3-8-20-9-10(14)16/h2-9H2,1H3,(H2,14,16)(H,18,19)
InChIKeyACWSNBGIUVYJHW-UHFFFAOYSA-N
XLogP0.70
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfanylacetamide
CID 60734306
1-[(3-amino-3-oxopropyl)carbamoyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126588
1-[(2-amino-2-oxoethyl)carbamoyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126209
1-[3-(aminomethyl)pentanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 81079245
1-[2-(tert-butylamino)acetyl]-4-ethylpiperidine-4-carboxylic acid
CID 79257130
4-ethylazepane-1,4-dicarboxylic acid
CID 123426716
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
4-ethyl-1-(3-imidazol-1-ylpropanoyl)piperidine-4-carboxylic acid
CID 63125262
1-[2-(azetidin-1-yl)-2-oxoethyl]-4-ethylpiperidine-4-carboxylic acid
CID 55176425
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 104908422
4-ethyl-1-[2-(3-methylazetidin-3-yl)oxyacetyl]piperidine-4-carboxylic acid
CID 102656168
4-ethyl-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 63126334

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid (CID 63125337) is 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)CCSCC(N)=O)CC1.
What is the InChIKey of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is ACWSNBGIUVYJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-2-13(12(18)19)4-6-15(7-5-13)11(17)3-8-20-9-10(14)16/h2-9H2,1H3,(H2,14,16)(H,18,19).
What are the key properties of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid?
1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63125337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).