3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid

C13H18N2O4S — CID 62675363

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-10(13(16)17)8-14-20(18,19)15-7-6-11-4-2-3-5-12(11)9-15/h2-5,10,14H,6-9H2,1H3,(H,16,17)
InChIKeyLHVWAXXSSUAFSV-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.60
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid (PubChem CID 62675363) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
PubChem CID62675363
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-10(13(16)17)8-14-20(18,19)15-7-6-11-4-2-3-5-12(11)9-15/h2-5,10,14H,6-9H2,1H3,(H,16,17)
InChIKeyLHVWAXXSSUAFSV-UHFFFAOYSA-N
XLogP0.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid
CID 115427470
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid
CID 81086162
N-(2-amino-2-cyclopropylethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 115301347
N-[(2R)-1-aminopropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104873267
N-[(2S)-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 30747014
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 66169504
N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10891526
N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
CID 71936989
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea
CID 134112214
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 31701157

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid (CID 62675363) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid is CC(CNS(=O)(=O)N1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid?
The InChIKey is LHVWAXXSSUAFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10(13(16)17)8-14-20(18,19)15-7-6-11-4-2-3-5-12(11)9-15/h2-5,10,14H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid has a molecular weight of 298.36 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 62675363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).