2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid

C17H21NO6 — CID 91943985

About 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid

2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid (PubChem CID 91943985) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid
• PubChem CID: 91943985
• Molecular Formula: C17H21NO6
• Molecular Weight: 335.36 g/mol
• Exact Mass: 335.14
• IUPAC Name: 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid
• SMILES: CCCC(NC(=O)C=Cc1cc(OC)c2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C17H21NO6/c1-3-4-12(17(20)21)18-15(19)6-5-11-9-13(22-2)16-14(10-11)23-7-8-24-16/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: COUJCYHUVZGCAS-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.36
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid?

The IUPAC name of 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid (CID 91943985) is 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid.

What is the SMILES notation for 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid?

The canonical SMILES for 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid is CCCC(NC(=O)C=Cc1cc(OC)c2c(c1)OCCO2)C(=O)O.

What is the InChIKey of 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid?

The InChIKey is COUJCYHUVZGCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-3-4-12(17(20)21)18-15(19)6-5-11-9-13(22-2)16-14(10-11)23-7-8-24-16/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21).

What are the key properties of 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid?

2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid has a molecular weight of 335.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid is sourced from PubChem (CID 91943985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).