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

C35H34N2O7 — CID 118434995

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

(2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 118434995) has the molecular formula C35H34N2O7 and a molecular weight of 594.66 g/mol. Its IUPAC name is (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 118434995
• Molecular Formula: C35H34N2O7
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.24
• IUPAC Name: (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2ccc(CN[C@@H](C(=O)O)[C@H](C)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H34N2O7/c1-22-28(7-4-8-30(22)26-10-12-31-33(16-26)42-14-13-41-31)21-43-29-11-9-27(19-37-34(23(2)38)35(39)40)32(17-29)44-20-25-6-3-5-24(15-25)18-36/h3-12,15-17,23,34,37-38H,13-14,19-21H2,1-2H3,(H,39,40)/t23-,34+/m0/s1
• InChIKey: UQCBMFZPPQHVKT-OHWKKVTOSA-N
• XLogP: 5.39
• TPSA: 130.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• 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 (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 118434995) is (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is UQCBMFZPPQHVKT-OHWKKVTOSA-N. The full InChI is InChI=1S/C35H34N2O7/c1-22-28(7-4-8-30(22)26-10-12-31-33(16-26)42-14-13-41-31)21-43-29-11-9-27(19-37-34(23(2)38)35(39)40)32(17-29)44-20-25-6-3-5-24(15-25)18-36/h3-12,15-17,23,34,37-38H,13-14,19-21H2,1-2H3,(H,39,40)/t23-,34+/m0/s1.

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

(2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 594.66 g/mol, XLogP of 5.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 118434995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).