[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid

C18H22BNO4 — CID 174135595

IUPAC[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
SMILESCc1cccc(OCCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C18H22BNO4/c1-14-6-5-9-16(12-14)24-11-10-18(21)20-17(19(22)23)13-15-7-3-2-4-8-15/h2-9,12,17,22-23H,10-11,13H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeySGFWWEZCWDMHKA-KRWDZBQOSA-N
MW327.19 g/mol
LogP1.50
Rot. Bonds8

About [(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid

[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid (PubChem CID 174135595) has the molecular formula C18H22BNO4 and a molecular weight of 327.19 g/mol. Its IUPAC name is [(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
PubChem CID174135595
Molecular FormulaC18H22BNO4
Molecular Weight327.19 g/mol
Exact Mass327.16
IUPAC Name[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
SMILESCc1cccc(OCCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C18H22BNO4/c1-14-6-5-9-16(12-14)24-11-10-18(21)20-17(19(22)23)13-15-7-3-2-4-8-15/h2-9,12,17,22-23H,10-11,13H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeySGFWWEZCWDMHKA-KRWDZBQOSA-N
XLogP1.50
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
CID 61143659
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106029
N-[(2S)-1-aminopropan-2-yl]-3-(3-methylphenoxy)propanamide;hydrochloride
CID 120508578
2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 18279858
N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide
CID 107860093
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
[1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106232
2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 5044252
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide
CID 62094235

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid (CID 174135595) is [(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid is Cc1cccc(OCCC(=O)N[C@@H](Cc2ccccc2)B(O)O)c1.
What is the InChIKey of [(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid?
The InChIKey is SGFWWEZCWDMHKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22BNO4/c1-14-6-5-9-16(12-14)24-11-10-18(21)20-17(19(22)23)13-15-7-3-2-4-8-15/h2-9,12,17,22-23H,10-11,13H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of [(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 327.19 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174135595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).