3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid

C26H27ClN2O7 — CID 4837747

About 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid

3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid (PubChem CID 4837747) has the molecular formula C26H27ClN2O7 and a molecular weight of 514.96 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 4837747
• Molecular Formula: C26H27ClN2O7
• Molecular Weight: 514.96 g/mol
• Exact Mass: 514.15
• IUPAC Name: 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
• SMILES: COc1ccc2c(C)c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)NCCC(=O)O)c(=O)oc2c1C
• InChI: InChI=1S/C26H27ClN2O7/c1-14-18-8-9-21(35-3)15(2)24(18)36-26(34)19(14)13-22(30)29-20(25(33)28-11-10-23(31)32)12-16-4-6-17(27)7-5-16/h4-9,20H,10-13H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)
• InChIKey: ZOOOEWBQRVYCKA-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.96
LogP ≤ 5	2.93
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-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid (CID 4837747) is 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid is COc1ccc2c(C)c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)NCCC(=O)O)c(=O)oc2c1C.

What is the InChIKey of 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is ZOOOEWBQRVYCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O7/c1-14-18-8-9-21(35-3)15(2)24(18)36-26(34)19(14)13-22(30)29-20(25(33)28-11-10-23(31)32)12-16-4-6-17(27)7-5-16/h4-9,20H,10-13H2,1-3H3,(H,28,33)(H,29,30)(H,31,32).

What are the key properties of 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?

3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 514.96 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 4837747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).