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

C37H38N2O7 — CID 118455296

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

(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 118455296) has the molecular formula C37H38N2O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 118455296
• Molecular Formula: C37H38N2O7
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.27
• IUPAC Name: (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COCCc2ccc(CN[C@@](C)(CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C37H38N2O7/c1-25-31(7-4-8-32(25)29-11-12-33-35(19-29)45-16-15-44-33)23-43-14-13-26-9-10-30(21-39-37(2,24-40)36(41)42)34(18-26)46-22-28-6-3-5-27(17-28)20-38/h3-12,17-19,39-40H,13-16,21-24H2,1-2H3,(H,41,42)/t37-/m0/s1
• InChIKey: BLMBWPBTHSHGPX-QNGWXLTQSA-N
• XLogP: 5.57
• TPSA: 130.27 Ų
• H-Bond Donors: 3
• 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	5.57
H-Bond Donors ≤ 5	3
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]-4-[2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 118455296) is (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COCCc2ccc(CN[C@@](C)(CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2.

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

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

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

(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 622.72 g/mol, XLogP of 5.57, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 118455296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).