2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid

C25H26N2O4S — CID 22120776

IUPAC2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid
SMILESO=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C25H26N2O4S/c28-24(29)16-27(25(30)20(18-32)10-9-19-6-2-1-3-7-19)22-11-13-23(14-12-22)31-17-21-8-4-5-15-26-21/h1-8,11-15,20,32H,9-10,16-18H2,(H,28,29)
InChIKeyBEAOBEYUALFHGZ-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.26
Rot. Bonds11

About 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid

2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid (PubChem CID 22120776) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid
PubChem CID22120776
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid
SMILESO=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C25H26N2O4S/c28-24(29)16-27(25(30)20(18-32)10-9-19-6-2-1-3-7-19)22-11-13-23(14-12-22)31-17-21-8-4-5-15-26-21/h1-8,11-15,20,32H,9-10,16-18H2,(H,28,29)
InChIKeyBEAOBEYUALFHGZ-UHFFFAOYSA-N
XLogP4.26
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid?
The IUPAC name of 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid (CID 22120776) is 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid.
What is the SMILES notation for 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid?
The canonical SMILES for 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid is O=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid?
The InChIKey is BEAOBEYUALFHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c28-24(29)16-27(25(30)20(18-32)10-9-19-6-2-1-3-7-19)22-11-13-23(14-12-22)31-17-21-8-4-5-15-26-21/h1-8,11-15,20,32H,9-10,16-18H2,(H,28,29).
What are the key properties of 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid?
2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid has a molecular weight of 450.56 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid is sourced from PubChem (CID 22120776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).