2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C35H43ClN2O8 — CID 167310021

About 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 167310021) has the molecular formula C35H43ClN2O8 and a molecular weight of 655.19 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 167310021
• Molecular Formula: C35H43ClN2O8
• Molecular Weight: 655.19 g/mol
• Exact Mass: 654.27
• IUPAC Name: 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2cc(OCCCCN3CC[C@@H](O)C3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H43ClN2O8/c1-23-25(6-5-7-28(23)24-8-9-30-33(17-24)45-15-14-44-30)21-46-32-18-31(43-13-4-3-11-38-12-10-27(40)20-38)26(16-29(32)36)19-37-35(2,22-39)34(41)42/h5-9,16-18,27,37,39-40H,3-4,10-15,19-22H2,1-2H3,(H,41,42)/t27-,35?/m1/s1
• InChIKey: PGRYWTXXOYAZSO-SDTLAYBJSA-N
• XLogP: 4.82
• TPSA: 129.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.19
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 167310021) is 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCCCCN3CC[C@@H](O)C3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is PGRYWTXXOYAZSO-SDTLAYBJSA-N. The full InChI is InChI=1S/C35H43ClN2O8/c1-23-25(6-5-7-28(23)24-8-9-30-33(17-24)45-15-14-44-30)21-46-32-18-31(43-13-4-3-11-38-12-10-27(40)20-38)26(16-29(32)36)19-37-35(2,22-39)34(41)42/h5-9,16-18,27,37,39-40H,3-4,10-15,19-22H2,1-2H3,(H,41,42)/t27-,35?/m1/s1.

What are the key properties of 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 655.19 g/mol, XLogP of 4.82, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 167310021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).