4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid

C12H22N2O3S — CID 82905474

IUPAC4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid
SMILESCCCC(C)NC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-4-9(2)13-11(15)7-14-5-6-18-8-10(14)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJFFNNKQFNRJGQZ-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.79
Rot. Bonds6

About 4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid

4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905474) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid
PubChem CID82905474
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid
SMILESCCCC(C)NC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-4-9(2)13-11(15)7-14-5-6-18-8-10(14)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJFFNNKQFNRJGQZ-UHFFFAOYSA-N
XLogP0.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-oxo-2-(pentan-2-ylamino)ethyl]azepane-2-carboxylic acid
CID 64564717
4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906097
1-[2-oxo-2-(pentan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 43385895
4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid
CID 82906329
4-[2-(3-methoxypropylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905514
4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906165
4-[(2R)-2-aminopentanoyl]thiomorpholine-3-carboxylic acid
CID 107570416
4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547
4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906908
4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906389
4-(2-propylsulfonylethyl)thiomorpholine-3-carboxylic acid
CID 106727669
2-cyclopropyl-3-(pentan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791706

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid (CID 82905474) is 4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid is CCCC(C)NC(=O)CN1CCSCC1C(=O)O.
What is the InChIKey of 4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is JFFNNKQFNRJGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-4-9(2)13-11(15)7-14-5-6-18-8-10(14)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid?
4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(pentan-2-ylamino)ethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).