3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid

C16H19NO4S — CID 67206693

IUPAC3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)NC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H19NO4S/c1-2-10-22(20,21)17-15(16(18)19)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15,17H,2,10-11H2,1H3,(H,18,19)
InChIKeyFPIJECCADXNTDU-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.16
Rot. Bonds7

About 3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid

3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid (PubChem CID 67206693) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
PubChem CID67206693
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)NC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H19NO4S/c1-2-10-22(20,21)17-15(16(18)19)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15,17H,2,10-11H2,1H3,(H,18,19)
InChIKeyFPIJECCADXNTDU-UHFFFAOYSA-N
XLogP2.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid?
The IUPAC name of 3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid (CID 67206693) is 3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid?
The canonical SMILES for 3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid is CCCS(=O)(=O)NC(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid?
The InChIKey is FPIJECCADXNTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-2-10-22(20,21)17-15(16(18)19)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15,17H,2,10-11H2,1H3,(H,18,19).
What are the key properties of 3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid?
3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid has a molecular weight of 321.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid is sourced from PubChem (CID 67206693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).