2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid

C19H21NO4S — CID 18793962

IUPAC2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid
SMILESO=C(O)CN(C(=O)CCCOc1ccccc1CS)c1ccccc1
InChIInChI=1S/C19H21NO4S/c21-18(20(13-19(22)23)16-8-2-1-3-9-16)11-6-12-24-17-10-5-4-7-15(17)14-25/h1-5,7-10,25H,6,11-14H2,(H,22,23)
InChIKeyALHMXYNKJDMVNB-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.39
Rot. Bonds9

About 2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid

2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid (PubChem CID 18793962) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid
PubChem CID18793962
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid
SMILESO=C(O)CN(C(=O)CCCOc1ccccc1CS)c1ccccc1
InChIInChI=1S/C19H21NO4S/c21-18(20(13-19(22)23)16-8-2-1-3-9-16)11-6-12-24-17-10-5-4-7-15(17)14-25/h1-5,7-10,25H,6,11-14H2,(H,22,23)
InChIKeyALHMXYNKJDMVNB-UHFFFAOYSA-N
XLogP3.39
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid?
The IUPAC name of 2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid (CID 18793962) is 2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid is O=C(O)CN(C(=O)CCCOc1ccccc1CS)c1ccccc1.
What is the InChIKey of 2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid?
The InChIKey is ALHMXYNKJDMVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-18(20(13-19(22)23)16-8-2-1-3-9-16)11-6-12-24-17-10-5-4-7-15(17)14-25/h1-5,7-10,25H,6,11-14H2,(H,22,23).
What are the key properties of 2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid?
2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid has a molecular weight of 359.45 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[4-[2-(sulfanylmethyl)phenoxy]butanoyl]anilino]acetic acid is sourced from PubChem (CID 18793962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).