1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid

C15H18N2O3S — CID 106161974

IUPAC1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
SMILESCSC(CO)C(C)Nc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H18N2O3S/c1-9(13(8-18)21-2)16-14-11-6-4-3-5-10(11)7-12(17-14)15(19)20/h3-7,9,13,18H,8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyCJLYQGRZAXMMBP-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.46
Rot. Bonds6

About 1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid

1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid (PubChem CID 106161974) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
PubChem CID106161974
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
SMILESCSC(CO)C(C)Nc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H18N2O3S/c1-9(13(8-18)21-2)16-14-11-6-4-3-5-10(11)7-12(17-14)15(19)20/h3-7,9,13,18H,8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyCJLYQGRZAXMMBP-UHFFFAOYSA-N
XLogP2.46
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-hydroxy-3-methylbutan-2-yl)amino]isoquinoline-3-carboxylic acid
CID 79250084
1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid
CID 63960263
1-[1-(furan-2-yl)ethylamino]isoquinoline-3-carboxylic acid
CID 43535819
1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid
CID 62844593
2-methylsulfanyl-3-(quinazolin-4-ylamino)butan-1-ol
CID 103683883
3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol
CID 113464432
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
CID 106161960
3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid
CID 106162775
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 106162770
6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid
CID 106161963
1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid
CID 113426057
1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid
CID 114942702

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid (CID 106161974) is 1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid is CSC(CO)C(C)Nc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid?
The InChIKey is CJLYQGRZAXMMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-9(13(8-18)21-2)16-14-11-6-4-3-5-10(11)7-12(17-14)15(19)20/h3-7,9,13,18H,8H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid?
1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 106161974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).