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

C14H20N2O4S — CID 115427470

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNS(=O)(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-14(2,13(17)18)10-15-21(19,20)16-8-7-11-5-3-4-6-12(11)9-16/h3-6,15H,7-10H2,1-2H3,(H,17,18)
InChIKeyXRMKERCULZMXDG-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.99
Rot. Bonds5

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

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid (PubChem CID 115427470) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid
PubChem CID115427470
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid
SMILESCC(C)(CNS(=O)(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-14(2,13(17)18)10-15-21(19,20)16-8-7-11-5-3-4-6-12(11)9-16/h3-6,15H,7-10H2,1-2H3,(H,17,18)
InChIKeyXRMKERCULZMXDG-UHFFFAOYSA-N
XLogP0.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 66169504
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
CID 62675363
N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10891526
N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 106169962
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-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid
CID 81086162
N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 31701157
N-[(2R)-1-aminopropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104873267
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid
CID 106713887
N-[(2S)-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 30747014

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid (CID 115427470) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid is CC(C)(CNS(=O)(=O)N1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid?
The InChIKey is XRMKERCULZMXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14(2,13(17)18)10-15-21(19,20)16-8-7-11-5-3-4-6-12(11)9-16/h3-6,15H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid has a molecular weight of 312.39 g/mol, XLogP of 0.99, 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)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).