(3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

C35H34N2O7 — CID 118434871

About (3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

(3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 118434871) has the molecular formula C35H34N2O7 and a molecular weight of 594.66 g/mol. Its IUPAC name is (3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• PubChem CID: 118434871
• Molecular Formula: C35H34N2O7
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.24
• IUPAC Name: (3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• SMILES: Cc1c(COc2ccc(CN[C@@H](CO)CC(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H34N2O7/c1-23-28(6-3-7-31(23)26-9-11-32-34(15-26)42-13-12-41-32)22-43-30-10-8-27(19-37-29(20-38)16-35(39)40)33(17-30)44-21-25-5-2-4-24(14-25)18-36/h2-11,14-15,17,29,37-38H,12-13,16,19-22H2,1H3,(H,39,40)/t29-/m1/s1
• InChIKey: TXOABIOSPWSONH-GDLZYMKVSA-N
• XLogP: 5.39
• TPSA: 130.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (CID 118434871) is (3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

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

The canonical SMILES for (3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is Cc1c(COc2ccc(CN[C@@H](CO)CC(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2.

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

The InChIKey is TXOABIOSPWSONH-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H34N2O7/c1-23-28(6-3-7-31(23)26-9-11-32-34(15-26)42-13-12-41-32)22-43-30-10-8-27(19-37-29(20-38)16-35(39)40)33(17-30)44-21-25-5-2-4-24(14-25)18-36/h2-11,14-15,17,29,37-38H,12-13,16,19-22H2,1H3,(H,39,40)/t29-/m1/s1.

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

(3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 594.66 g/mol, XLogP of 5.39, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 118434871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).