4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid

C15H17NO4S2 — CID 3408560

IUPAC4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C15H17NO4S2/c1-21-9-8-14(15(17)18)16-22(19,20)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14,16H,8-9H2,1H3,(H,17,18)
InChIKeyALNVNZHBLAJGTP-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.32
Rot. Bonds7

About 4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid

4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid (PubChem CID 3408560) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
PubChem CID3408560
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C15H17NO4S2/c1-21-9-8-14(15(17)18)16-22(19,20)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14,16H,8-9H2,1H3,(H,17,18)
InChIKeyALNVNZHBLAJGTP-UHFFFAOYSA-N
XLogP2.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid (CID 3408560) is 4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid is CSCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid?
The InChIKey is ALNVNZHBLAJGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-21-9-8-14(15(17)18)16-22(19,20)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14,16H,8-9H2,1H3,(H,17,18).
What are the key properties of 4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid?
4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid has a molecular weight of 339.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 3408560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).