3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid

C17H16N2O7 — CID 3061003

IUPAC3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(=Cc2ccccc2)C(=O)N(CCC(=O)O)C1=O
InChIInChI=1S/C17H16N2O7/c20-13(21)6-8-18-15(24)12(10-11-4-2-1-3-5-11)16(25)19(17(18)26)9-7-14(22)23/h1-5,10H,6-9H2,(H,20,21)(H,22,23)
InChIKeyXTWLTOOJDKGSRB-UHFFFAOYSA-N
MW360.32 g/mol
LogP0.81
Rot. Bonds7

About 3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid

3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid (PubChem CID 3061003) has the molecular formula C17H16N2O7 and a molecular weight of 360.32 g/mol. Its IUPAC name is 3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid
PubChem CID3061003
Molecular FormulaC17H16N2O7
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC Name3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(=Cc2ccccc2)C(=O)N(CCC(=O)O)C1=O
InChIInChI=1S/C17H16N2O7/c20-13(21)6-8-18-15(24)12(10-11-4-2-1-3-5-11)16(25)19(17(18)26)9-7-14(22)23/h1-5,10H,6-9H2,(H,20,21)(H,22,23)
InChIKeyXTWLTOOJDKGSRB-UHFFFAOYSA-N
XLogP0.81
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid?
The IUPAC name of 3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid (CID 3061003) is 3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid?
The canonical SMILES for 3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid is O=C(O)CCN1C(=O)C(=Cc2ccccc2)C(=O)N(CCC(=O)O)C1=O.
What is the InChIKey of 3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid?
The InChIKey is XTWLTOOJDKGSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7/c20-13(21)6-8-18-15(24)12(10-11-4-2-1-3-5-11)16(25)19(17(18)26)9-7-14(22)23/h1-5,10H,6-9H2,(H,20,21)(H,22,23).
What are the key properties of 3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid?
3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid has a molecular weight of 360.32 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid is sourced from PubChem (CID 3061003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).