2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane

C22H23BN2O3S — CID 167544867

IUPAC2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(B2CCC(=O)O2)cc1.S
InChIInChI=1S/C22H21BN2O3.H2S/c24-13-20(16-3-5-19(6-4-16)23-9-7-22(27)28-23)21(26)12-15-1-2-18-14-25-10-8-17(18)11-15;/h1-6,8,10-11,14,20H,7,9,12-13,24H2;1H2/t20-;/m1./s1
InChIKeyBQTZZRBANRXTJO-VEIFNGETSA-N
MW406.32 g/mol
LogP2.35
Rot. Bonds6

About 2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane

2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane (PubChem CID 167544867) has the molecular formula C22H23BN2O3S and a molecular weight of 406.32 g/mol. Its IUPAC name is 2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane.

Molecular Properties

Compound Name2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane
PubChem CID167544867
Molecular FormulaC22H23BN2O3S
Molecular Weight406.32 g/mol
Exact Mass406.15
IUPAC Name2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(B2CCC(=O)O2)cc1.S
InChIInChI=1S/C22H21BN2O3.H2S/c24-13-20(16-3-5-19(6-4-16)23-9-7-22(27)28-23)21(26)12-15-1-2-18-14-25-10-8-17(18)11-15;/h1-6,8,10-11,14,20H,7,9,12-13,24H2;1H2/t20-;/m1./s1
InChIKeyBQTZZRBANRXTJO-VEIFNGETSA-N
XLogP2.35
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane with MolForge

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Related Compounds

4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
(3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167684607
(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167559034
6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane
CID 167555636
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
CID 167561297
4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167688297
5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one
CID 146602977
7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one
CID 167660511
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
CID 167567504
[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
CID 147361445
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167544978
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 2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane?
The IUPAC name of 2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane (CID 167544867) is 2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane.
What is the SMILES notation for 2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane?
The canonical SMILES for 2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane is NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(B2CCC(=O)O2)cc1.S.
What is the InChIKey of 2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane?
The InChIKey is BQTZZRBANRXTJO-VEIFNGETSA-N. The full InChI is InChI=1S/C22H21BN2O3.H2S/c24-13-20(16-3-5-19(6-4-16)23-9-7-22(27)28-23)21(26)12-15-1-2-18-14-25-10-8-17(18)11-15;/h1-6,8,10-11,14,20H,7,9,12-13,24H2;1H2/t20-;/m1./s1.
What are the key properties of 2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane?
2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane has a molecular weight of 406.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane is sourced from PubChem (CID 167544867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).