2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid

C19H23NO4S — CID 119219227

IUPAC2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid
SMILESCCCCSC(C)C(=O)Nc1ccc(OCC(=O)O)c2ccccc12
InChIInChI=1S/C19H23NO4S/c1-3-4-11-25-13(2)19(23)20-16-9-10-17(24-12-18(21)22)15-8-6-5-7-14(15)16/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyBOIGWJVZOMCPOG-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.16
Rot. Bonds9

About 2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid

2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid (PubChem CID 119219227) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid
PubChem CID119219227
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid
SMILESCCCCSC(C)C(=O)Nc1ccc(OCC(=O)O)c2ccccc12
InChIInChI=1S/C19H23NO4S/c1-3-4-11-25-13(2)19(23)20-16-9-10-17(24-12-18(21)22)15-8-6-5-7-14(15)16/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyBOIGWJVZOMCPOG-UHFFFAOYSA-N
XLogP4.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid (CID 119219227) is 2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid is CCCCSC(C)C(=O)Nc1ccc(OCC(=O)O)c2ccccc12.
What is the InChIKey of 2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid?
The InChIKey is BOIGWJVZOMCPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-3-4-11-25-13(2)19(23)20-16-9-10-17(24-12-18(21)22)15-8-6-5-7-14(15)16/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid?
2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid has a molecular weight of 361.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid is sourced from PubChem (CID 119219227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).