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

C13H18N2O5S — CID 81086162

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid
SMILESCOCC(NS(=O)(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-20-9-12(13(16)17)14-21(18,19)15-7-6-10-4-2-3-5-11(10)8-15/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyJFQDOZHCKHFWLO-UHFFFAOYSA-N
MW314.36 g/mol
LogP-0.02
Rot. Bonds6

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

2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid (PubChem CID 81086162) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid
PubChem CID81086162
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid
SMILESCOCC(NS(=O)(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-20-9-12(13(16)17)14-21(18,19)15-7-6-10-4-2-3-5-11(10)8-15/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyJFQDOZHCKHFWLO-UHFFFAOYSA-N
XLogP-0.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
CID 62675363
N-[(2R)-1-aminopropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104873267
2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid
CID 167891536
N-[(2S)-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 30747014
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid
CID 115427470
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methoxypropan-2-yl)benzamide
CID 42904855
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
2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid
CID 70057612
3-methoxy-2-[(2-methylpiperidin-1-yl)sulfonylamino]propanoic acid
CID 81078480

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid (CID 81086162) is 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid is COCC(NS(=O)(=O)N1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid?
The InChIKey is JFQDOZHCKHFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-20-9-12(13(16)17)14-21(18,19)15-7-6-10-4-2-3-5-11(10)8-15/h2-5,12,14H,6-9H2,1H3,(H,16,17).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid?
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid has a molecular weight of 314.36 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 81086162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).