[(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid

C27H31BN2O5 — CID 169258186

IUPAC[(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid
SMILESCOc1cccc(CCNC(=O)C(C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)B(O)O)c1
InChIInChI=1S/C27H31BN2O5/c1-19(26(31)29-16-15-20-7-6-10-24(17-20)35-2)27(32)30-25(28(33)34)18-21-11-13-23(14-12-21)22-8-4-3-5-9-22/h3-14,17,19,25,33-34H,15-16,18H2,1-2H3,(H,29,31)(H,30,32)/t19?,25-/m0/s1
InChIKeyRVACBILWTDLASF-BIAFCPFJSA-N
MW474.37 g/mol
LogP2.40
Rot. Bonds11

About [(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid

[(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid (PubChem CID 169258186) has the molecular formula C27H31BN2O5 and a molecular weight of 474.37 g/mol. Its IUPAC name is [(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid
PubChem CID169258186
Molecular FormulaC27H31BN2O5
Molecular Weight474.37 g/mol
Exact Mass474.23
IUPAC Name[(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid
SMILESCOc1cccc(CCNC(=O)C(C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)B(O)O)c1
InChIInChI=1S/C27H31BN2O5/c1-19(26(31)29-16-15-20-7-6-10-24(17-20)35-2)27(32)30-25(28(33)34)18-21-11-13-23(14-12-21)22-8-4-3-5-9-22/h3-14,17,19,25,33-34H,15-16,18H2,1-2H3,(H,29,31)(H,30,32)/t19?,25-/m0/s1
InChIKeyRVACBILWTDLASF-BIAFCPFJSA-N
XLogP2.40
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-chloro-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 107851262
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 111536720
1-[2-(3-methoxyphenyl)ethyl]-3-(1-phenylethyl)urea
CID 86992683
[1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid
CID 174143777
[1-[[2-fluoro-3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]-2-(4-methylphenyl)ethoxy]boronic acid
CID 174143848
2-(3-methoxyphenoxy)-N-(2-phenylethyl)propanamide
CID 19203903
[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid
CID 169258199
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
N-[2-(3-methoxyphenyl)ethyl]-N'-phenyloxamide
CID 44892117

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid (CID 169258186) is [(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid is COc1cccc(CCNC(=O)C(C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)B(O)O)c1.
What is the InChIKey of [(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid?
The InChIKey is RVACBILWTDLASF-BIAFCPFJSA-N. The full InChI is InChI=1S/C27H31BN2O5/c1-19(26(31)29-16-15-20-7-6-10-24(17-20)35-2)27(32)30-25(28(33)34)18-21-11-13-23(14-12-21)22-8-4-3-5-9-22/h3-14,17,19,25,33-34H,15-16,18H2,1-2H3,(H,29,31)(H,30,32)/t19?,25-/m0/s1.
What are the key properties of [(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid?
[(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid has a molecular weight of 474.37 g/mol, XLogP of 2.40, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid is sourced from PubChem (CID 169258186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).