2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid

C26H27NO3S — CID 66962104

IUPAC2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid
SMILESCSc1ccc(-c2ccc(N(Cc3ccc(C(C)(C)C)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C26H27NO3S/c1-26(2,3)21-11-5-18(6-12-21)17-27(24(28)25(29)30)22-13-7-19(8-14-22)20-9-15-23(31-4)16-10-20/h5-16H,17H2,1-4H3,(H,29,30)
InChIKeyPRUIBZGSXDISAC-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.99
Rot. Bonds5

About 2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid

2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid (PubChem CID 66962104) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid
PubChem CID66962104
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid
SMILESCSc1ccc(-c2ccc(N(Cc3ccc(C(C)(C)C)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C26H27NO3S/c1-26(2,3)21-11-5-18(6-12-21)17-27(24(28)25(29)30)22-13-7-19(8-14-22)20-9-15-23(31-4)16-10-20/h5-16H,17H2,1-4H3,(H,29,30)
InChIKeyPRUIBZGSXDISAC-UHFFFAOYSA-N
XLogP5.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid?
The IUPAC name of 2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid (CID 66962104) is 2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid is CSc1ccc(-c2ccc(N(Cc3ccc(C(C)(C)C)cc3)C(=O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid?
The InChIKey is PRUIBZGSXDISAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-26(2,3)21-11-5-18(6-12-21)17-27(24(28)25(29)30)22-13-7-19(8-14-22)20-9-15-23(31-4)16-10-20/h5-16H,17H2,1-4H3,(H,29,30).
What are the key properties of 2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid?
2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid has a molecular weight of 433.57 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid is sourced from PubChem (CID 66962104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).