2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid

C20H22N2O7 — CID 3748403

About 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid

2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid (PubChem CID 3748403) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid
• PubChem CID: 3748403
• Molecular Formula: C20H22N2O7
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.14
• IUPAC Name: 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid
• SMILES: Cc1cc(OC(C)C(=O)NCC(=O)NCC(=O)O)c2c3c(c(=O)oc2c1)CCC3
• InChI: InChI=1S/C20H22N2O7/c1-10-6-14(18-12-4-3-5-13(12)20(27)29-15(18)7-10)28-11(2)19(26)22-8-16(23)21-9-17(24)25/h6-7,11H,3-5,8-9H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)
• InChIKey: MCVZDCFVPSXAAF-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.40
LogP ≤ 5	0.67
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 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid (CID 3748403) is 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid is Cc1cc(OC(C)C(=O)NCC(=O)NCC(=O)O)c2c3c(c(=O)oc2c1)CCC3.

What is the InChIKey of 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid?

The InChIKey is MCVZDCFVPSXAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-10-6-14(18-12-4-3-5-13(12)20(27)29-15(18)7-10)28-11(2)19(26)22-8-16(23)21-9-17(24)25/h6-7,11H,3-5,8-9H2,1-2H3,(H,21,23)(H,22,26)(H,24,25).

What are the key properties of 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid?

2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid has a molecular weight of 402.40 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 3748403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).