[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid

C18H21BN2O4 — CID 169258199

IUPAC[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid
SMILESCC(C(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C18H21BN2O4/c1-13(17(22)20-15-10-6-3-7-11-15)18(23)21-16(19(24)25)12-14-8-4-2-5-9-14/h2-11,13,16,24-25H,12H2,1H3,(H,20,22)(H,21,23)/t13?,16-/m0/s1
InChIKeyLJROSPUQSJBFSS-VYIIXAMBSA-N
MW340.19 g/mol
LogP1.00
Rot. Bonds7

About [(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid

[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid (PubChem CID 169258199) has the molecular formula C18H21BN2O4 and a molecular weight of 340.19 g/mol. Its IUPAC name is [(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid
PubChem CID169258199
Molecular FormulaC18H21BN2O4
Molecular Weight340.19 g/mol
Exact Mass340.16
IUPAC Name[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid
SMILESCC(C(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C18H21BN2O4/c1-13(17(22)20-15-10-6-3-7-11-15)18(23)21-16(19(24)25)12-14-8-4-2-5-9-14/h2-11,13,16,24-25H,12H2,1H3,(H,20,22)(H,21,23)/t13?,16-/m0/s1
InChIKeyLJROSPUQSJBFSS-VYIIXAMBSA-N
XLogP1.00
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
CID 74765887
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
[(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid
CID 169258186
(2S)-2-benzylsulfonyl-N-phenylpropanamide
CID 51983101
4-chloro-2-methyl-3-oxo-N-phenylbutanamide
CID 21287643
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
2-(benzylamino)-N-phenylpropanamide
CID 4877973
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid (CID 169258199) is [(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid is CC(C(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid?
The InChIKey is LJROSPUQSJBFSS-VYIIXAMBSA-N. The full InChI is InChI=1S/C18H21BN2O4/c1-13(17(22)20-15-10-6-3-7-11-15)18(23)21-16(19(24)25)12-14-8-4-2-5-9-14/h2-11,13,16,24-25H,12H2,1H3,(H,20,22)(H,21,23)/t13?,16-/m0/s1.
What are the key properties of [(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid?
[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid has a molecular weight of 340.19 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 169258199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).