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

C27H27NO6 — CID 3828683

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

3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid (PubChem CID 3828683) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
• PubChem CID: 3828683
• Molecular Formula: C27H27NO6
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.18
• IUPAC Name: 3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
• SMILES: CCC(C)C(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O
• InChI: InChI=1S/C27H27NO6/c1-4-15(2)25(26(30)31)28-24(29)11-10-18-16(3)19-12-20-21(17-8-6-5-7-9-17)14-33-22(20)13-23(19)34-27(18)32/h5-9,12-15,25H,4,10-11H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: XDBVABZEICVIDI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 109.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.06
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-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?

The IUPAC name of 3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid (CID 3828683) is 3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid.

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

The canonical SMILES for 3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid is CCC(C)C(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O.

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

The InChIKey is XDBVABZEICVIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-4-15(2)25(26(30)31)28-24(29)11-10-18-16(3)19-12-20-21(17-8-6-5-7-9-17)14-33-22(20)13-23(19)34-27(18)32/h5-9,12-15,25H,4,10-11H2,1-3H3,(H,28,29)(H,30,31).

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

3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid has a molecular weight of 461.51 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 3828683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).