[1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid

C21H26BFN2O6 — CID 174143848

IUPAC[1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid
SMILESCOc1cccc(CCNC(=O)C(F)C(=O)NC(Cc2ccc(C)cc2)OB(O)O)c1
InChIInChI=1S/C21H26BFN2O6/c1-14-6-8-16(9-7-14)13-18(31-22(28)29)25-21(27)19(23)20(26)24-11-10-15-4-3-5-17(12-15)30-2/h3-9,12,18-19,28-29H,10-11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyPZDDLYRNGLLMAT-UHFFFAOYSA-N
MW432.26 g/mol
LogP0.67
Rot. Bonds11

About [1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid

[1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid (PubChem CID 174143848) has the molecular formula C21H26BFN2O6 and a molecular weight of 432.26 g/mol. Its IUPAC name is [1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid.

Molecular Properties

Compound Name[1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid
PubChem CID174143848
Molecular FormulaC21H26BFN2O6
Molecular Weight432.26 g/mol
Exact Mass432.19
IUPAC Name[1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid
SMILESCOc1cccc(CCNC(=O)C(F)C(=O)NC(Cc2ccc(C)cc2)OB(O)O)c1
InChIInChI=1S/C21H26BFN2O6/c1-14-6-8-16(9-7-14)13-18(31-22(28)29)25-21(27)19(23)20(26)24-11-10-15-4-3-5-17(12-15)30-2/h3-9,12,18-19,28-29H,10-11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyPZDDLYRNGLLMAT-UHFFFAOYSA-N
XLogP0.67
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid
CID 169258186
2-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 108997173
2-bromo-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 107906044
2-chloro-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 103881563
3-(3,4-dihydroxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 112529616
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
N-[2-(4-hydroxyphenyl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 61017914
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
2-(3-aminophenyl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 28711957
2-chloro-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 107851262
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 111536720

Frequently Asked Questions

What is the IUPAC name of [1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid?
The IUPAC name of [1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid (CID 174143848) is [1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid.
What is the SMILES notation for [1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid?
The canonical SMILES for [1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid is COc1cccc(CCNC(=O)C(F)C(=O)NC(Cc2ccc(C)cc2)OB(O)O)c1.
What is the InChIKey of [1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid?
The InChIKey is PZDDLYRNGLLMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BFN2O6/c1-14-6-8-16(9-7-14)13-18(31-22(28)29)25-21(27)19(23)20(26)24-11-10-15-4-3-5-17(12-15)30-2/h3-9,12,18-19,28-29H,10-11,13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of [1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid?
[1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid has a molecular weight of 432.26 g/mol, XLogP of 0.67, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid is sourced from PubChem (CID 174143848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).