2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid

C36H35ClN2O7 — CID 118434673

About 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid

2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 118434673) has the molecular formula C36H35ClN2O7 and a molecular weight of 643.14 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid
• PubChem CID: 118434673
• Molecular Formula: C36H35ClN2O7
• Molecular Weight: 643.14 g/mol
• Exact Mass: 642.21
• IUPAC Name: 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C(=O)O)C(C)(C)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C36H35ClN2O7/c1-22-26(8-5-9-28(22)25-10-11-30-33(16-25)44-13-12-43-30)21-46-32-17-31(45-20-24-7-4-6-23(14-24)18-38)27(15-29(32)37)19-39-34(35(40)41)36(2,3)42/h4-11,14-17,34,39,42H,12-13,19-21H2,1-3H3,(H,40,41)
• InChIKey: KUCOOJKSPRAGMN-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 130.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.14
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid (CID 118434673) is 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid.

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

The canonical SMILES for 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C(=O)O)C(C)(C)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

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

The InChIKey is KUCOOJKSPRAGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN2O7/c1-22-26(8-5-9-28(22)25-10-11-30-33(16-25)44-13-12-43-30)21-46-32-17-31(45-20-24-7-4-6-23(14-24)18-38)27(15-29(32)37)19-39-34(35(40)41)36(2,3)42/h4-11,14-17,34,39,42H,12-13,19-21H2,1-3H3,(H,40,41).

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

2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 643.14 g/mol, XLogP of 6.43, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 118434673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).