[(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid

C20H25BN2O5 — CID 140861645

IUPAC[(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](CC2COc3c(C)cccc32)B(O)O)nc1
InChIInChI=1S/C20H25BN2O5/c1-13-4-3-5-17-14(12-28-20(13)17)10-18(21(25)26)23-19(24)9-7-15-6-8-16(27-2)11-22-15/h3-6,8,11,14,18,25-26H,7,9-10,12H2,1-2H3,(H,23,24)/t14?,18-/m0/s1
InChIKeyZEPHNOZGJYEHGX-IBYPIGCZSA-N
MW384.24 g/mol
LogP1.39
Rot. Bonds8

About [(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid

[(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid (PubChem CID 140861645) has the molecular formula C20H25BN2O5 and a molecular weight of 384.24 g/mol. Its IUPAC name is [(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid
PubChem CID140861645
Molecular FormulaC20H25BN2O5
Molecular Weight384.24 g/mol
Exact Mass384.19
IUPAC Name[(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](CC2COc3c(C)cccc32)B(O)O)nc1
InChIInChI=1S/C20H25BN2O5/c1-13-4-3-5-17-14(12-28-20(13)17)10-18(21(25)26)23-19(24)9-7-15-6-8-16(27-2)11-22-15/h3-6,8,11,14,18,25-26H,7,9-10,12H2,1-2H3,(H,23,24)/t14?,18-/m0/s1
InChIKeyZEPHNOZGJYEHGX-IBYPIGCZSA-N
XLogP1.39
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Tta-A2
CID 53317097
5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-2,3-dihydro-1H-indol-2-one
CID 16731843
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-2,3-dihydro-1H-indol-2-one
CID 23647551
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-ethyl-2,3-dihydro-1H-indol-2-one
CID 23647552
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
5,11-Dihydro-10-oxa-1-aza-dibenzo[a,d]cycloheptene-5-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10363625
2-(4-propan-2-ylphenyl)-N-[(1R)-1-(5-propoxy-2-pyridinyl)ethyl]acetamide
CID 24765020
2-(4-cyclopropylphenyl)-N-[(1R)-1-(5-methoxy-2-pyridinyl)ethyl]acetamide
CID 24765206
(R)-2-(4-tert-butylphenyl)-N-(1-(5-methoxypyridin-2-yl)ethyl)acetamide
CID 24765309
2-(4-isopropylphenyl)-N-[(1R)-1-(5-methoxypyridin-2-yl)ethyl]acetamide
CID 24765484

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid (CID 140861645) is [(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid is COc1ccc(CCC(=O)N[C@@H](CC2COc3c(C)cccc32)B(O)O)nc1.
What is the InChIKey of [(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid?
The InChIKey is ZEPHNOZGJYEHGX-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H25BN2O5/c1-13-4-3-5-17-14(12-28-20(13)17)10-18(21(25)26)23-19(24)9-7-15-6-8-16(27-2)11-22-15/h3-6,8,11,14,18,25-26H,7,9-10,12H2,1-2H3,(H,23,24)/t14?,18-/m0/s1.
What are the key properties of [(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid?
[(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid has a molecular weight of 384.24 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]-2-(7-methyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]boronic acid is sourced from PubChem (CID 140861645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).