2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid

C23H24N2O10 — CID 163090703

About 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 163090703) has the molecular formula C23H24N2O10 and a molecular weight of 488.45 g/mol. Its IUPAC name is 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 163090703
• Molecular Formula: C23H24N2O10
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.14
• IUPAC Name: 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)NC(CO)C(=O)O)C(=O)C12C
• InChI: InChI=1S/C23H24N2O10/c1-8-18(30)16(10(3)27)20-17(19(8)31)23(4)13(35-20)5-12(28)15(21(23)32)9(2)24-6-14(29)25-11(7-26)22(33)34/h5,11,24,26,30-31H,6-7H2,1-4H3,(H,25,29)(H,33,34)
• InChIKey: RXNBWQWKZWVXBX-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 199.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid (CID 163090703) is 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)NC(CO)C(=O)O)C(=O)C12C.

What is the InChIKey of 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid?

The InChIKey is RXNBWQWKZWVXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O10/c1-8-18(30)16(10(3)27)20-17(19(8)31)23(4)13(35-20)5-12(28)15(21(23)32)9(2)24-6-14(29)25-11(7-26)22(33)34/h5,11,24,26,30-31H,6-7H2,1-4H3,(H,25,29)(H,33,34).

What are the key properties of 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid?

2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 488.45 g/mol, XLogP of -0.28, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 163090703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).