6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane

C20H20BN3O4S — CID 167555636

IUPAC6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)C(=O)NOB2O.S
InChIInChI=1S/C20H18BN3O4.H2S/c22-10-17(14-3-4-18-16(9-14)20(26)24-28-21(18)27)19(25)8-12-1-2-15-11-23-6-5-13(15)7-12;/h1-7,9,11,17,27H,8,10,22H2,(H,24,26);1H2/t17-;/m1./s1
InChIKeyCYZZTJCVOXLAHB-UNTBIKODSA-N
MW409.28 g/mol
LogP0.56
Rot. Bonds5

About 6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane

6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane (PubChem CID 167555636) has the molecular formula C20H20BN3O4S and a molecular weight of 409.28 g/mol. Its IUPAC name is 6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane.

Molecular Properties

Compound Name6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane
PubChem CID167555636
Molecular FormulaC20H20BN3O4S
Molecular Weight409.28 g/mol
Exact Mass409.13
IUPAC Name6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)C(=O)NOB2O.S
InChIInChI=1S/C20H18BN3O4.H2S/c22-10-17(14-3-4-18-16(9-14)20(26)24-28-21(18)27)19(25)8-12-1-2-15-11-23-6-5-13(15)7-12;/h1-7,9,11,17,27H,8,10,22H2,(H,24,26);1H2/t17-;/m1./s1
InChIKeyCYZZTJCVOXLAHB-UNTBIKODSA-N
XLogP0.56
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167688297
5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one
CID 167651402
(3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167650195
(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167559034
(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-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167544978
3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
CID 174027464
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-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
CID 167561297
2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane
CID 167544867
(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one
CID 167702705

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane?
The IUPAC name of 6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane (CID 167555636) is 6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane.
What is the SMILES notation for 6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane?
The canonical SMILES for 6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane is NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)C(=O)NOB2O.S.
What is the InChIKey of 6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane?
The InChIKey is CYZZTJCVOXLAHB-UNTBIKODSA-N. The full InChI is InChI=1S/C20H18BN3O4.H2S/c22-10-17(14-3-4-18-16(9-14)20(26)24-28-21(18)27)19(25)8-12-1-2-15-11-23-6-5-13(15)7-12;/h1-7,9,11,17,27H,8,10,22H2,(H,24,26);1H2/t17-;/m1./s1.
What are the key properties of 6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane?
6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane has a molecular weight of 409.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane is sourced from PubChem (CID 167555636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).