5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid

C16H20N2O4S — CID 17190499

IUPAC5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)c1ccc(NC(=O)CC2SCC(C(=O)O)NC2=O)cc1
InChIInChI=1S/C16H20N2O4S/c1-9(2)10-3-5-11(6-4-10)17-14(19)7-13-15(20)18-12(8-23-13)16(21)22/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyYJYNNNQAERQGDP-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.82
Rot. Bonds5

About 5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid

5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid (PubChem CID 17190499) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid
PubChem CID17190499
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)c1ccc(NC(=O)CC2SCC(C(=O)O)NC2=O)cc1
InChIInChI=1S/C16H20N2O4S/c1-9(2)10-3-5-11(6-4-10)17-14(19)7-13-15(20)18-12(8-23-13)16(21)22/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyYJYNNNQAERQGDP-UHFFFAOYSA-N
XLogP1.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17190497
(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 41002234
6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17198316
(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101898
ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475275
ethyl (3S,6S)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557757
ethyl (3R,6R)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557721
6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 3158850
ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281827
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775
(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101880
(3R,6R)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858446

Frequently Asked Questions

What is the IUPAC name of 5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid (CID 17190499) is 5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid is CC(C)c1ccc(NC(=O)CC2SCC(C(=O)O)NC2=O)cc1.
What is the InChIKey of 5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is YJYNNNQAERQGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-9(2)10-3-5-11(6-4-10)17-14(19)7-13-15(20)18-12(8-23-13)16(21)22/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid?
5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 17190499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).