3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid

C16H16N2O6S — CID 147758270

IUPAC3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(c2ccccc2)C(=O)N(CCC(=O)O)C1=S
InChIInChI=1S/C16H16N2O6S/c19-11(20)6-8-17-14(23)13(10-4-2-1-3-5-10)15(24)18(16(17)25)9-7-12(21)22/h1-5,13H,6-9H2,(H,19,20)(H,21,22)
InChIKeyHDNWGYOXFJEFCO-UHFFFAOYSA-N
MW364.38 g/mol
LogP0.68
Rot. Bonds7

About 3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid

3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid (PubChem CID 147758270) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid
PubChem CID147758270
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(c2ccccc2)C(=O)N(CCC(=O)O)C1=S
InChIInChI=1S/C16H16N2O6S/c19-11(20)6-8-17-14(23)13(10-4-2-1-3-5-10)15(24)18(16(17)25)9-7-12(21)22/h1-5,13H,6-9H2,(H,19,20)(H,21,22)
InChIKeyHDNWGYOXFJEFCO-UHFFFAOYSA-N
XLogP0.68
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid (CID 147758270) is 3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid is O=C(O)CCN1C(=O)C(c2ccccc2)C(=O)N(CCC(=O)O)C1=S.
What is the InChIKey of 3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid?
The InChIKey is HDNWGYOXFJEFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c19-11(20)6-8-17-14(23)13(10-4-2-1-3-5-10)15(24)18(16(17)25)9-7-12(21)22/h1-5,13H,6-9H2,(H,19,20)(H,21,22).
What are the key properties of 3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid?
3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid has a molecular weight of 364.38 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-4,6-dioxo-5-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]propanoic acid is sourced from PubChem (CID 147758270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).