(2S)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]oxy-3-hydroxypropanoic acid

C35H33FN2O8 — CID 144947415

About (2S)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]oxy-3-hydroxypropanoic acid

(2S)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]oxy-3-hydroxypropanoic acid (PubChem CID 144947415) has the molecular formula C35H33FN2O8 and a molecular weight of 628.65 g/mol. Its IUPAC name is (2S)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]oxy-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]oxy-3-hydroxypropanoic acid
• PubChem CID: 144947415
• Molecular Formula: C35H33FN2O8
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.22
• IUPAC Name: (2S)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]oxy-3-hydroxypropanoic acid
• SMILES: Cc1cc(CNO[C@@H](CO)C(=O)O)c(OCc2ccc(F)c(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
• InChI: InChI=1S/C35H33FN2O8/c1-21-12-27(17-38-46-34(18-39)35(40)41)32(44-19-23-6-8-29(36)26(13-23)16-37)15-31(21)45-20-25-4-3-5-28(22(25)2)24-7-9-30-33(14-24)43-11-10-42-30/h3-9,12-15,34,38-39H,10-11,17-20H2,1-2H3,(H,40,41)/t34-/m0/s1
• InChIKey: ZPLBKHPJLHSRIM-UMSFTDKQSA-N
• XLogP: 5.38
• TPSA: 139.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]oxy-3-hydroxypropanoic acid (CID 144947415) is (2S)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]oxy-3-hydroxypropanoic acid.

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

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

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

The InChIKey is ZPLBKHPJLHSRIM-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H33FN2O8/c1-21-12-27(17-38-46-34(18-39)35(40)41)32(44-19-23-6-8-29(36)26(13-23)16-37)15-31(21)45-20-25-4-3-5-28(22(25)2)24-7-9-30-33(14-24)43-11-10-42-30/h3-9,12-15,34,38-39H,10-11,17-20H2,1-2H3,(H,40,41)/t34-/m0/s1.

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

(2S)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]oxy-3-hydroxypropanoic acid has a molecular weight of 628.65 g/mol, XLogP of 5.38, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]oxy-3-hydroxypropanoic acid is sourced from PubChem (CID 144947415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).