(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid

C33H31N3O8 — CID 155368306

About (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 155368306) has the molecular formula C33H31N3O8 and a molecular weight of 597.62 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 155368306
• Molecular Formula: C33H31N3O8
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.21
• IUPAC Name: (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1OCc1cccn(-c2ccc3c(c2)OCCO3)c1=O
• InChI: InChI=1S/C33H31N3O8/c1-21-12-25(17-35-27(18-37)33(39)40)30(43-19-23-5-2-4-22(13-23)16-34)15-29(21)44-20-24-6-3-9-36(32(24)38)26-7-8-28-31(14-26)42-11-10-41-28/h2-9,12-15,27,35,37H,10-11,17-20H2,1H3,(H,39,40)/t27-/m1/s1
• InChIKey: VDCRLMPTQURYDC-HHHXNRCGSA-N
• XLogP: 3.48
• TPSA: 152.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid (CID 155368306) is (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid is Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1OCc1cccn(-c2ccc3c(c2)OCCO3)c1=O.

What is the InChIKey of (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is VDCRLMPTQURYDC-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H31N3O8/c1-21-12-25(17-35-27(18-37)33(39)40)30(43-19-23-5-2-4-22(13-23)16-34)15-29(21)44-20-24-6-3-9-36(32(24)38)26-7-8-28-31(14-26)42-11-10-41-28/h2-9,12-15,27,35,37H,10-11,17-20H2,1H3,(H,39,40)/t27-/m1/s1.

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

(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 597.62 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155368306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).