3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid

C13H17NO4S — CID 4868381

IUPAC3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C13H17NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9,14H,1-4,7-8H2,(H,15,16)
InChIKeyWGVHAEJKQUYTQJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.32
Rot. Bonds5

About 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid

3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid (PubChem CID 4868381) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid
PubChem CID4868381
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C13H17NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9,14H,1-4,7-8H2,(H,15,16)
InChIKeyWGVHAEJKQUYTQJ-UHFFFAOYSA-N
XLogP1.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid (CID 4868381) is 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid is O=C(O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid?
The InChIKey is WGVHAEJKQUYTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9,14H,1-4,7-8H2,(H,15,16).
What are the key properties of 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid?
3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 4868381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).