[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane

C20H23BN2O3S — CID 167561297

IUPAC[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
SMILESCc1cc([C@@H](CN)C(=O)Cc2ccc3cnccc3c2)ccc1B(O)O.S
InChIInChI=1S/C20H21BN2O3.H2S/c1-13-8-16(4-5-19(13)21(25)26)18(11-22)20(24)10-14-2-3-17-12-23-7-6-15(17)9-14;/h2-9,12,18,25-26H,10-11,22H2,1H3;1H2/t18-;/m1./s1
InChIKeyDRQMUULTEOALCR-GMUIIQOCSA-N
MW382.29 g/mol
LogP1.19
Rot. Bonds6

About [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane

[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane (PubChem CID 167561297) has the molecular formula C20H23BN2O3S and a molecular weight of 382.29 g/mol. Its IUPAC name is [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane.

Molecular Properties

Compound Name[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
PubChem CID167561297
Molecular FormulaC20H23BN2O3S
Molecular Weight382.29 g/mol
Exact Mass382.15
IUPAC Name[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
SMILESCc1cc([C@@H](CN)C(=O)Cc2ccc3cnccc3c2)ccc1B(O)O.S
InChIInChI=1S/C20H21BN2O3.H2S/c1-13-8-16(4-5-19(13)21(25)26)18(11-22)20(24)10-14-2-3-17-12-23-7-6-15(17)9-14;/h2-9,12,18,25-26H,10-11,22H2,1H3;1H2/t18-;/m1./s1
InChIKeyDRQMUULTEOALCR-GMUIIQOCSA-N
XLogP1.19
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane with MolForge

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Related Compounds

[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
CID 167567504
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167559034
[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
CID 147361445
(3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167684607
4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167688297
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167544978
(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one
CID 167702705
5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one
CID 146602977
6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane
CID 167555636
7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one
CID 167660511
tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
CID 159740251

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane?
The IUPAC name of [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane (CID 167561297) is [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane.
What is the SMILES notation for [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane?
The canonical SMILES for [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane is Cc1cc([C@@H](CN)C(=O)Cc2ccc3cnccc3c2)ccc1B(O)O.S.
What is the InChIKey of [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane?
The InChIKey is DRQMUULTEOALCR-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H21BN2O3.H2S/c1-13-8-16(4-5-19(13)21(25)26)18(11-22)20(24)10-14-2-3-17-12-23-7-6-15(17)9-14;/h2-9,12,18,25-26H,10-11,22H2,1H3;1H2/t18-;/m1./s1.
What are the key properties of [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane?
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane has a molecular weight of 382.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane is sourced from PubChem (CID 167561297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).