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

C25H25NO4S — CID 22120802

IUPAC2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C25H25NO4S/c27-24(28)17-26(25(29)20(18-31)16-15-19-9-3-1-4-10-19)22-13-7-8-14-23(22)30-21-11-5-2-6-12-21/h1-14,20,31H,15-18H2,(H,27,28)
InChIKeyGIMNEZWGKNPUMO-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.08
Rot. Bonds10

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

2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid (PubChem CID 22120802) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid
PubChem CID22120802
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C25H25NO4S/c27-24(28)17-26(25(29)20(18-31)16-15-19-9-3-1-4-10-19)22-13-7-8-14-23(22)30-21-11-5-2-6-12-21/h1-14,20,31H,15-18H2,(H,27,28)
InChIKeyGIMNEZWGKNPUMO-UHFFFAOYSA-N
XLogP5.08
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid
CID 22120800
2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid
CID 22120776
N-benzyl-2-bromo-N-(2-phenoxyphenyl)acetamide
CID 71490575
2-(N-ethyl-2-phenoxyanilino)acetic acid
CID 100522605
2-(N-acetyl-2-phenoxyanilino)-N-phenylacetamide
CID 113179233
1-[(2-methoxyphenyl)methyl]-1-(2-phenoxyphenyl)urea
CID 18407217
2-(N-acetyl-2-phenoxyanilino)-N-tert-butylacetamide
CID 113179224
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
2-(N-acetyl-2-phenoxyanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 113179220
2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
CID 22102408
(2R)-2-(2-phenoxy-N-propylanilino)butanoic acid
CID 125045010

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid?
The IUPAC name of 2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid (CID 22120802) is 2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid.
What is the SMILES notation for 2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid?
The canonical SMILES for 2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid is O=C(O)CN(C(=O)C(CS)CCc1ccccc1)c1ccccc1Oc1ccccc1.
What is the InChIKey of 2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid?
The InChIKey is GIMNEZWGKNPUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c27-24(28)17-26(25(29)20(18-31)16-15-19-9-3-1-4-10-19)22-13-7-8-14-23(22)30-21-11-5-2-6-12-21/h1-14,20,31H,15-18H2,(H,27,28).
What are the key properties of 2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid?
2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid has a molecular weight of 435.55 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxy-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino)acetic acid is sourced from PubChem (CID 22120802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).