4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid

C23H24NO5PS — CID 67814966

IUPAC4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid
SMILESCSCC(C(C(=O)O)(c1ccccc1)N(c1ccccc1)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C23H24NO5PS/c1-31-17-21(30(27,28)29)23(22(25)26,18-11-5-2-6-12-18)24(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3,(H,25,26)(H2,27,28,29)
InChIKeyLKOOJLOREKXHFS-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.71
Rot. Bonds9

About 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid

4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid (PubChem CID 67814966) has the molecular formula C23H24NO5PS and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid
PubChem CID67814966
Molecular FormulaC23H24NO5PS
Molecular Weight457.49 g/mol
Exact Mass457.11
IUPAC Name4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid
SMILESCSCC(C(C(=O)O)(c1ccccc1)N(c1ccccc1)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C23H24NO5PS/c1-31-17-21(30(27,28)29)23(22(25)26,18-11-5-2-6-12-18)24(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3,(H,25,26)(H2,27,28,29)
InChIKeyLKOOJLOREKXHFS-UHFFFAOYSA-N
XLogP4.71
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid?
The IUPAC name of 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid (CID 67814966) is 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid is CSCC(C(C(=O)O)(c1ccccc1)N(c1ccccc1)c1ccccc1)P(=O)(O)O.
What is the InChIKey of 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid?
The InChIKey is LKOOJLOREKXHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24NO5PS/c1-31-17-21(30(27,28)29)23(22(25)26,18-11-5-2-6-12-18)24(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3,(H,25,26)(H2,27,28,29).
What are the key properties of 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid?
4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid has a molecular weight of 457.49 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid is sourced from PubChem (CID 67814966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).