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'}

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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).