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

C36H35FN2O7 — CID 118434867

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

(2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 118434867) has the molecular formula C36H35FN2O7 and a molecular weight of 626.68 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 118434867
• Molecular Formula: C36H35FN2O7
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.24
• IUPAC Name: (2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1cc(CN[C@](C)(CO)C(=O)O)c(OCc2ccc(F)c(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
• InChI: InChI=1S/C36H35FN2O7/c1-22-13-28(18-39-36(3,21-40)35(41)42)33(45-19-24-7-9-30(37)27(14-24)17-38)16-32(22)46-20-26-5-4-6-29(23(26)2)25-8-10-31-34(15-25)44-12-11-43-31/h4-10,13-16,39-40H,11-12,18-21H2,1-3H3,(H,41,42)/t36-/m1/s1
• InChIKey: FKHUMYGCRJKTHQ-PSXMRANNSA-N
• XLogP: 5.84
• 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	626.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 118434867) is (2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

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

The canonical SMILES for (2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1cc(CN[C@](C)(CO)C(=O)O)c(OCc2ccc(F)c(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C.

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

The InChIKey is FKHUMYGCRJKTHQ-PSXMRANNSA-N. The full InChI is InChI=1S/C36H35FN2O7/c1-22-13-28(18-39-36(3,21-40)35(41)42)33(45-19-24-7-9-30(37)27(14-24)17-38)16-32(22)46-20-26-5-4-6-29(23(26)2)25-8-10-31-34(15-25)44-12-11-43-31/h4-10,13-16,39-40H,11-12,18-21H2,1-3H3,(H,41,42)/t36-/m1/s1.

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

(2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 626.68 g/mol, XLogP of 5.84, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 118434867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).