3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

C27H27NO5 — CID 21110692

About 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (PubChem CID 21110692) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
• PubChem CID: 21110692
• Molecular Formula: C27H27NO5
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.19
• IUPAC Name: 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
• SMILES: Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccccc3)c1)CCC2
• InChI: InChI=1S/C27H27NO5/c1-17-14-23(28-25(30)16-26(31)32)21-8-5-9-22(21)27(17)33-20-12-13-24(29)19(15-20)11-10-18-6-3-2-4-7-18/h2-4,6-7,12-15,29H,5,8-11,16H2,1H3,(H,28,30)(H,31,32)
• InChIKey: VTZSDGCIQLBLLR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (CID 21110692) is 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccccc3)c1)CCC2.

What is the InChIKey of 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

The InChIKey is VTZSDGCIQLBLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-17-14-23(28-25(30)16-26(31)32)21-8-5-9-22(21)27(17)33-20-12-13-24(29)19(15-20)11-10-18-6-3-2-4-7-18/h2-4,6-7,12-15,29H,5,8-11,16H2,1H3,(H,28,30)(H,31,32).

What are the key properties of 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 445.52 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[4-hydroxy-3-(2-phenylethyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 21110692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).