(2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid

C37H38N2O7 — CID 118455298

About (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 118455298) has the molecular formula C37H38N2O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 118455298
• Molecular Formula: C37H38N2O7
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.27
• IUPAC Name: (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2ccc(CN(CCOCc3cccc(C#N)c3)[C@@](C)(CO)C(=O)O)cc2)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C37H38N2O7/c1-26-31(7-4-8-33(26)30-11-14-34-35(20-30)45-18-17-44-34)24-46-32-12-9-27(10-13-32)22-39(37(2,25-40)36(41)42)15-16-43-23-29-6-3-5-28(19-29)21-38/h3-14,19-20,40H,15-18,22-25H2,1-2H3,(H,41,42)/t37-/m0/s1
• InChIKey: BSJLVAUFVSVIBS-QNGWXLTQSA-N
• XLogP: 5.74
• TPSA: 121.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid (CID 118455298) is (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2ccc(CN(CCOCc3cccc(C#N)c3)[C@@](C)(CO)C(=O)O)cc2)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is BSJLVAUFVSVIBS-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H38N2O7/c1-26-31(7-4-8-33(26)30-11-14-34-35(20-30)45-18-17-44-34)24-46-32-12-9-27(10-13-32)22-39(37(2,25-40)36(41)42)15-16-43-23-29-6-3-5-28(19-29)21-38/h3-14,19-20,40H,15-18,22-25H2,1-2H3,(H,41,42)/t37-/m0/s1.

What are the key properties of (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid?

(2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 622.72 g/mol, XLogP of 5.74, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(3-cyanophenyl)methoxy]ethyl-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 118455298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).