(2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid

C26H21F2NO5 — CID 90384559

IUPAC(2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1
InChIInChI=1S/C26H21F2NO5/c1-15(26(31)32)29(2)25(30)18-5-3-4-16(12-18)14-34-19-8-6-17(7-9-19)21-13-22(27)23(28)20-10-11-33-24(20)21/h3-13,15H,14H2,1-2H3,(H,31,32)/t15-/m0/s1
InChIKeyLCWXLGBRFPRCPS-HNNXBMFYSA-N
MW465.45 g/mol
LogP5.50
Rot. Bonds7

About (2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid

(2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid (PubChem CID 90384559) has the molecular formula C26H21F2NO5 and a molecular weight of 465.45 g/mol. Its IUPAC name is (2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid
PubChem CID90384559
Molecular FormulaC26H21F2NO5
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name(2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1
InChIInChI=1S/C26H21F2NO5/c1-15(26(31)32)29(2)25(30)18-5-3-4-16(12-18)14-34-19-8-6-17(7-9-19)21-13-22(27)23(28)20-10-11-33-24(20)21/h3-13,15H,14H2,1-2H3,(H,31,32)/t15-/m0/s1
InChIKeyLCWXLGBRFPRCPS-HNNXBMFYSA-N
XLogP5.50
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid (CID 90384559) is (2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1.
What is the InChIKey of (2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid?
The InChIKey is LCWXLGBRFPRCPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H21F2NO5/c1-15(26(31)32)29(2)25(30)18-5-3-4-16(12-18)14-34-19-8-6-17(7-9-19)21-13-22(27)23(28)20-10-11-33-24(20)21/h3-13,15H,14H2,1-2H3,(H,31,32)/t15-/m0/s1.
What are the key properties of (2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid?
(2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid has a molecular weight of 465.45 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 90384559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).