[4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid

C17H21BN2O3 — CID 169082273

IUPAC[4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid
SMILESCc1ccc(NC(=O)[C@@H](N)Cc2ccc(B(O)O)cc2)cc1C
InChIInChI=1S/C17H21BN2O3/c1-11-3-8-15(9-12(11)2)20-17(21)16(19)10-13-4-6-14(7-5-13)18(22)23/h3-9,16,22-23H,10,19H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyXABILKZEVASQTA-INIZCTEOSA-N
MW312.18 g/mol
LogP0.49
Rot. Bonds5

About [4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid

[4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid (PubChem CID 169082273) has the molecular formula C17H21BN2O3 and a molecular weight of 312.18 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid
PubChem CID169082273
Molecular FormulaC17H21BN2O3
Molecular Weight312.18 g/mol
Exact Mass312.16
IUPAC Name[4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid
SMILESCc1ccc(NC(=O)[C@@H](N)Cc2ccc(B(O)O)cc2)cc1C
InChIInChI=1S/C17H21BN2O3/c1-11-3-8-15(9-12(11)2)20-17(21)16(19)10-13-4-6-14(7-5-13)18(22)23/h3-9,16,22-23H,10,19H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyXABILKZEVASQTA-INIZCTEOSA-N
XLogP0.49
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid
CID 169082247
(2R)-2-amino-N-(4-hydroxy-3-methylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 104905420
2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 63334484
(2R)-2-amino-N-(4-fluoro-3-methylphenyl)-3-phenylpropanamide
CID 78917568
(2S)-2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 22691230
(2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide
CID 22691303
(2R)-2-amino-N-(3-iodo-4-methylphenyl)-3-phenylpropanamide
CID 78985668
2-amino-N-(3,4-dimethylphenyl)-3-methoxypropanamide
CID 81081537
(2S)-N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228270
[4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid
CID 169082281
(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
CID 79024532
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid?
The IUPAC name of [4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid (CID 169082273) is [4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid is Cc1ccc(NC(=O)[C@@H](N)Cc2ccc(B(O)O)cc2)cc1C.
What is the InChIKey of [4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid?
The InChIKey is XABILKZEVASQTA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21BN2O3/c1-11-3-8-15(9-12(11)2)20-17(21)16(19)10-13-4-6-14(7-5-13)18(22)23/h3-9,16,22-23H,10,19H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid?
[4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid has a molecular weight of 312.18 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid is sourced from PubChem (CID 169082273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).