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

C16H19BN2O4 — CID 169082247

IUPAC[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid
SMILESCOc1ccc(NC(=O)[C@@H](N)Cc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C16H19BN2O4/c1-23-14-8-6-13(7-9-14)19-16(20)15(18)10-11-2-4-12(5-3-11)17(21)22/h2-9,15,21-22H,10,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyOAUJNIUAAVXRCC-HNNXBMFYSA-N
MW314.15 g/mol
LogP-0.12
Rot. Bonds6

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

[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid (PubChem CID 169082247) has the molecular formula C16H19BN2O4 and a molecular weight of 314.15 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid
PubChem CID169082247
Molecular FormulaC16H19BN2O4
Molecular Weight314.15 g/mol
Exact Mass314.14
IUPAC Name[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid
SMILESCOc1ccc(NC(=O)[C@@H](N)Cc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C16H19BN2O4/c1-23-14-8-6-13(7-9-14)19-16(20)15(18)10-11-2-4-12(5-3-11)17(21)22/h2-9,15,21-22H,10,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyOAUJNIUAAVXRCC-HNNXBMFYSA-N
XLogP-0.12
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid
CID 169082273
2-amino-N-[4-[(cyclohexylamino)methyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 69229388
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
5-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-2-chloro-N-ethylbenzamide;hydrochloride
CID 154914912
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
(2S)-2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 66750831
1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea
CID 137474747
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
(2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131950206

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid?
The IUPAC name of [4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid (CID 169082247) is [4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid is COc1ccc(NC(=O)[C@@H](N)Cc2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid?
The InChIKey is OAUJNIUAAVXRCC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19BN2O4/c1-23-14-8-6-13(7-9-14)19-16(20)15(18)10-11-2-4-12(5-3-11)17(21)22/h2-9,15,21-22H,10,18H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid?
[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid has a molecular weight of 314.15 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid is sourced from PubChem (CID 169082247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).