3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid

C16H18N2O6S — CID 43863862

IUPAC3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESCCOc1ccccc1N1C(=O)SC(CC(=O)NCCC(=O)O)C1=O
InChIInChI=1S/C16H18N2O6S/c1-2-24-11-6-4-3-5-10(11)18-15(22)12(25-16(18)23)9-13(19)17-8-7-14(20)21/h3-6,12H,2,7-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyYKEVEVNRECIVRB-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.63
Rot. Bonds8

About 3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid

3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (PubChem CID 43863862) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
PubChem CID43863862
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESCCOc1ccccc1N1C(=O)SC(CC(=O)NCCC(=O)O)C1=O
InChIInChI=1S/C16H18N2O6S/c1-2-24-11-6-4-3-5-10(11)18-15(22)12(25-16(18)23)9-13(19)17-8-7-14(20)21/h3-6,12H,2,7-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyYKEVEVNRECIVRB-UHFFFAOYSA-N
XLogP1.63
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (CID 43863862) is 3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is CCOc1ccccc1N1C(=O)SC(CC(=O)NCCC(=O)O)C1=O.
What is the InChIKey of 3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The InChIKey is YKEVEVNRECIVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-2-24-11-6-4-3-5-10(11)18-15(22)12(25-16(18)23)9-13(19)17-8-7-14(20)21/h3-6,12H,2,7-9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid has a molecular weight of 366.40 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 43863862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).