3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid

C28H29NO6 — CID 3559385

About 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid

3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid (PubChem CID 3559385) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
• PubChem CID: 3559385
• Molecular Formula: C28H29NO6
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.20
• IUPAC Name: 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
• SMILES: Cc1oc2c(C)c3oc(=O)c(CCC(=O)NC(C(=O)O)C(C)C)c(C)c3cc2c1-c1ccccc1
• InChI: InChI=1S/C28H29NO6/c1-14(2)24(27(31)32)29-22(30)12-11-19-15(3)20-13-21-23(18-9-7-6-8-10-18)17(5)34-26(21)16(4)25(20)35-28(19)33/h6-10,13-14,24H,11-12H2,1-5H3,(H,29,30)(H,31,32)
• InChIKey: UEKWCTOVBKYTRC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 109.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?

The IUPAC name of 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid (CID 3559385) is 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid.

What is the SMILES notation for 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?

The canonical SMILES for 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid is Cc1oc2c(C)c3oc(=O)c(CCC(=O)NC(C(=O)O)C(C)C)c(C)c3cc2c1-c1ccccc1.

What is the InChIKey of 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?

The InChIKey is UEKWCTOVBKYTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-14(2)24(27(31)32)29-22(30)12-11-19-15(3)20-13-21-23(18-9-7-6-8-10-18)17(5)34-26(21)16(4)25(20)35-28(19)33/h6-10,13-14,24H,11-12H2,1-5H3,(H,29,30)(H,31,32).

What are the key properties of 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid?

3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid has a molecular weight of 475.54 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 3559385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).