2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid

C13H13NO4S — CID 104570352

IUPAC2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)CSCC1=O
InChIInChI=1S/C13H13NO4S/c15-11-7-19-8-12(16)14(11)10(13(17)18)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)
InChIKeyNQTSPRMXBKKWBP-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.78
Rot. Bonds4

About 2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid

2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid (PubChem CID 104570352) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
PubChem CID104570352
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)CSCC1=O
InChIInChI=1S/C13H13NO4S/c15-11-7-19-8-12(16)14(11)10(13(17)18)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)
InChIKeyNQTSPRMXBKKWBP-UHFFFAOYSA-N
XLogP0.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
4-(1-hydroxy-3-phenylpropan-2-yl)thiomorpholine-3,5-dione
CID 104570912
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576
(2S)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoate
CID 7092094
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-phenylpropanoic acid
CID 54773487
2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid
CID 104570388
3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 12988107
2-(3-oxo-1,2-oxazolidin-2-yl)-3-phenylpropanoic acid
CID 10105471
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
2-[(4S,7R)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-phenylpropanoic acid
CID 59351949
3-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]-1,3-thiazolidine-2,4-dione
CID 102164336
(2R)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-phenylpropanoic acid
CID 69108687

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid (CID 104570352) is 2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)CSCC1=O.
What is the InChIKey of 2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid?
The InChIKey is NQTSPRMXBKKWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c15-11-7-19-8-12(16)14(11)10(13(17)18)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18).
What are the key properties of 2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid?
2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid has a molecular weight of 279.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 104570352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).