3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid

C37H48N2O5 — CID 11342423

About 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid

3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 11342423) has the molecular formula C37H48N2O5 and a molecular weight of 600.80 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 11342423
• Molecular Formula: C37H48N2O5
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.36
• IUPAC Name: 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)NCCCCOc1ccc(-c2ccc(C(=O)NC(CO)C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C37H48N2O5/c1-24(2)38-19-7-8-20-44-33-16-14-27(25-9-11-26(12-10-25)34(41)39-32(23-40)35(42)43)21-29(33)28-13-15-30-31(22-28)37(5,6)18-17-36(30,3)4/h9-16,21-22,24,32,38,40H,7-8,17-20,23H2,1-6H3,(H,39,41)(H,42,43)
• InChIKey: UVUHDHZSDUTPOZ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 107.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid (CID 11342423) is 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid is CC(C)NCCCCOc1ccc(-c2ccc(C(=O)NC(CO)C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid?

The InChIKey is UVUHDHZSDUTPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O5/c1-24(2)38-19-7-8-20-44-33-16-14-27(25-9-11-26(12-10-25)34(41)39-32(23-40)35(42)43)21-29(33)28-13-15-30-31(22-28)37(5,6)18-17-36(30,3)4/h9-16,21-22,24,32,38,40H,7-8,17-20,23H2,1-6H3,(H,39,41)(H,42,43).

What are the key properties of 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid?

3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 600.80 g/mol, XLogP of 6.70, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[[4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11342423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).