[(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid

C21H24BNO7 — CID 142771872

IUPAC[(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid
SMILESO=C(Cc1ccccc1OCCCO)N[C@H](Cc1coc2ccccc12)OB(O)O
InChIInChI=1S/C21H24BNO7/c24-10-5-11-28-18-8-3-1-6-15(18)12-20(25)23-21(30-22(26)27)13-16-14-29-19-9-4-2-7-17(16)19/h1-4,6-9,14,21,24,26-27H,5,10-13H2,(H,23,25)/t21-/m0/s1
InChIKeyMXBAEOIODHUPRB-NRFANRHFSA-N
MW413.24 g/mol
LogP1.41
Rot. Bonds11

About [(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid

[(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid (PubChem CID 142771872) has the molecular formula C21H24BNO7 and a molecular weight of 413.24 g/mol. Its IUPAC name is [(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid.

Molecular Properties

Compound Name[(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid
PubChem CID142771872
Molecular FormulaC21H24BNO7
Molecular Weight413.24 g/mol
Exact Mass413.16
IUPAC Name[(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid
SMILESO=C(Cc1ccccc1OCCCO)N[C@H](Cc1coc2ccccc12)OB(O)O
InChIInChI=1S/C21H24BNO7/c24-10-5-11-28-18-8-3-1-6-15(18)12-20(25)23-21(30-22(26)27)13-16-14-29-19-9-4-2-7-17(16)19/h1-4,6-9,14,21,24,26-27H,5,10-13H2,(H,23,25)/t21-/m0/s1
InChIKeyMXBAEOIODHUPRB-NRFANRHFSA-N
XLogP1.41
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

M-3258
CID 138319683
S24014
CID 9998187
N-(2-(5-methoxybenzofuran-3-yl)ethyl)acetamide
CID 10059864
N-[2-(8,9-dihydro-7H-furo[3,2-f]chromen-1-yl)ethyl]acetamide
CID 9834952
N-[2-(5-Methoxy-2-phenyl-benzofuran-3-yl)-ethyl]-acetamide
CID 9839629
N-[2-(7-{4-[3-(2-acetylaminoethyl)benzofuran-5-yloxy]butoxy}naphthalen-1-yl)ethyl]-acetamide
CID 9870683
N-[2-(2-Benzyl-5-methoxy-benzofuran-3-yl)-ethyl]-acrylamide
CID 9884156
N-{2-[2-(3-Fluoro-benzyl)-5-methoxy-benzofuran-3-yl]-ethyl}-acetamide
CID 9884406
N-[2-(2-Benzyl-5-methoxy-benzofuran-3-yl)-ethyl]-acetamide
CID 9927219
But-3-enoic acid [2-(5-methoxy-2-phenyl-benzofuran-3-yl)-ethyl]-amide
CID 10925712
But-3-enoic acid [2-(2-benzyl-5-methoxy-benzofuran-3-yl)-ethyl]-amide
CID 10926138
N-[2-(5-Methoxy-2-phenyl-benzofuran-3-yl)-ethyl]-acrylamide
CID 11723593

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid?
The IUPAC name of [(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid (CID 142771872) is [(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid.
What is the SMILES notation for [(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid?
The canonical SMILES for [(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid is O=C(Cc1ccccc1OCCCO)N[C@H](Cc1coc2ccccc12)OB(O)O.
What is the InChIKey of [(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid?
The InChIKey is MXBAEOIODHUPRB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24BNO7/c24-10-5-11-28-18-8-3-1-6-15(18)12-20(25)23-21(30-22(26)27)13-16-14-29-19-9-4-2-7-17(16)19/h1-4,6-9,14,21,24,26-27H,5,10-13H2,(H,23,25)/t21-/m0/s1.
What are the key properties of [(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid?
[(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid has a molecular weight of 413.24 g/mol, XLogP of 1.41, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(1-benzofuran-3-yl)-1-[[2-[2-(3-hydroxypropoxy)phenyl]acetyl]amino]ethoxy]boronic acid is sourced from PubChem (CID 142771872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).