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

C35H33BrN2O7 — CID 118435179

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

(2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 118435179) has the molecular formula C35H33BrN2O7 and a molecular weight of 673.56 g/mol. Its IUPAC name is (2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 118435179
• Molecular Formula: C35H33BrN2O7
• Molecular Weight: 673.56 g/mol
• Exact Mass: 672.15
• IUPAC Name: (2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Br)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H33BrN2O7/c1-22-26(7-4-8-28(22)25-9-10-30-33(15-25)43-12-11-42-30)20-45-32-16-31(44-19-24-6-3-5-23(13-24)17-37)27(14-29(32)36)18-38-35(2,21-39)34(40)41/h3-10,13-16,38-39H,11-12,18-21H2,1-2H3,(H,40,41)/t35-/m1/s1
• InChIKey: SIRHWYRCEWTBSE-PGUFJCEWSA-N
• XLogP: 6.15
• TPSA: 130.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.56
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 118435179) is (2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

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

The canonical SMILES for (2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Br)cccc1-c1ccc2c(c1)OCCO2.

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

The InChIKey is SIRHWYRCEWTBSE-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H33BrN2O7/c1-22-26(7-4-8-28(22)25-9-10-30-33(15-25)43-12-11-42-30)20-45-32-16-31(44-19-24-6-3-5-23(13-24)17-37)27(14-29(32)36)18-38-35(2,21-39)34(40)41/h3-10,13-16,38-39H,11-12,18-21H2,1-2H3,(H,40,41)/t35-/m1/s1.

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

(2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 673.56 g/mol, XLogP of 6.15, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 118435179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).