(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide

C14H24N3O4S+ — CID 9249150

IUPAC(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
SMILESC[C@@H]1C[NH+]([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C[C@@H](C)O1
InChIInChI=1S/C14H23N3O4S/c1-9-6-16(7-10(2)21-9)11(3)13(19)15-4-5-17-12(18)8-22-14(17)20/h9-11H,4-8H2,1-3H3,(H,15,19)/p+1/t9-,10-,11+/m1/s1
InChIKeyRAAOOCYKJLPDCE-MXWKQRLJSA-O
MW330.43 g/mol
LogP-1.12
Rot. Bonds5

About (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide

(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide (PubChem CID 9249150) has the molecular formula C14H24N3O4S+ and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
PubChem CID9249150
Molecular FormulaC14H24N3O4S+
Molecular Weight330.43 g/mol
Exact Mass330.15
IUPAC Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
SMILESC[C@@H]1C[NH+]([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C[C@@H](C)O1
InChIInChI=1S/C14H23N3O4S/c1-9-6-16(7-10(2)21-9)11(3)13(19)15-4-5-17-12(18)8-22-14(17)20/h9-11H,4-8H2,1-3H3,(H,15,19)/p+1/t9-,10-,11+/m1/s1
InChIKeyRAAOOCYKJLPDCE-MXWKQRLJSA-O
XLogP-1.12
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 3-[2-(2,6-dimethylmorpholino)acetyl]-1,3-thiazolane-2,4-dicarboxylate
CID 5159241
N-(1-morpholin-4-ylpropan-2-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 45823733
(3S)-1-[(2R)-3-ethylsulfanyl-1-morpholin-4-yl-1-oxopropan-2-yl]-3-(methylamino)pyrrolidin-2-one
CID 58677294
2-acetyl-N-(2-propoxyethyl)-1,3-thiazolidine-4-carboxamide
CID 59766517
Ethyl 2-[(2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 89505514
Ethyl 3-acetyl-4-[(2-ethoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-2-carboxylate
CID 89508756
ethyl 3-acetyl-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-2-carboxylate
CID 89508757
Ethyl 3-acetyl-4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-2-carboxylate
CID 89508762
4-methylsulfanyl-N-[(2S)-1-morpholin-4-yl-1-oxo-3-propan-2-yloxypropan-2-yl]butanamide
CID 142905703
3-[[(3S)-morpholin-3-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 144286992
3-[[(3R)-morpholin-3-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 144287273
morpholin-4-yl-[(7R)-5-thia-2,8-diazaspiro[3.4]octan-7-yl]methanone
CID 169318697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide (CID 9249150) is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide is C[C@@H]1C[NH+]([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C[C@@H](C)O1.
What is the InChIKey of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The InChIKey is RAAOOCYKJLPDCE-MXWKQRLJSA-O. The full InChI is InChI=1S/C14H23N3O4S/c1-9-6-16(7-10(2)21-9)11(3)13(19)15-4-5-17-12(18)8-22-14(17)20/h9-11H,4-8H2,1-3H3,(H,15,19)/p+1/t9-,10-,11+/m1/s1.
What are the key properties of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide has a molecular weight of 330.43 g/mol, XLogP of -1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide is sourced from PubChem (CID 9249150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).