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

C30H32N2O7 — CID 3720647

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

3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid (PubChem CID 3720647) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
• PubChem CID: 3720647
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: 3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid
• SMILES: Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCC(=O)NC(C(=O)O)C(C)C)c(C)c3cc2c1-c1ccccc1
• InChI: InChI=1S/C30H32N2O7/c1-15(2)26(29(35)36)32-24(34)14-31-23(33)12-11-20-16(3)21-13-22-25(19-9-7-6-8-10-19)18(5)38-28(22)17(4)27(21)39-30(20)37/h6-10,13,15,26H,11-12,14H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)
• InChIKey: ROAWMHADRQJISU-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 138.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid (CID 3720647) is 3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid.

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

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

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

The InChIKey is ROAWMHADRQJISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-15(2)26(29(35)36)32-24(34)14-31-23(33)12-11-20-16(3)21-13-22-25(19-9-7-6-8-10-19)18(5)38-28(22)17(4)27(21)39-30(20)37/h6-10,13,15,26H,11-12,14H2,1-5H3,(H,31,33)(H,32,34)(H,35,36).

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

3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid has a molecular weight of 532.59 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]acetyl]amino]butanoic acid is sourced from PubChem (CID 3720647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).