2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C33H41ClN2O6 — CID 129019691

About 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 129019691) has the molecular formula C33H41ClN2O6 and a molecular weight of 597.15 g/mol. Its IUPAC name is 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 129019691
• Molecular Formula: C33H41ClN2O6
• Molecular Weight: 597.15 g/mol
• Exact Mass: 596.27
• IUPAC Name: 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2ccc(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C
• InChI: InChI=1S/C33H41ClN2O6/c1-22-25(20-42-31-12-11-24(17-29(31)34)18-35-33(3,21-37)32(39)40)7-4-8-27(22)28-9-5-10-30(23(28)2)41-16-6-14-36-15-13-26(38)19-36/h4-5,7-12,17,26,35,37-38H,6,13-16,18-21H2,1-3H3,(H,39,40)
• InChIKey: CZOFBUXSTNAMMY-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 111.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.15
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 129019691) is 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2ccc(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C.

What is the InChIKey of 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is CZOFBUXSTNAMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN2O6/c1-22-25(20-42-31-12-11-24(17-29(31)34)18-35-33(3,21-37)32(39)40)7-4-8-27(22)28-9-5-10-30(23(28)2)41-16-6-14-36-15-13-26(38)19-36/h4-5,7-12,17,26,35,37-38H,6,13-16,18-21H2,1-3H3,(H,39,40).

What are the key properties of 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 597.15 g/mol, XLogP of 4.96, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 129019691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).