4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid

C23H23NO2S — CID 68797503

IUPAC4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid
SMILESCSCCC(C(=O)O)(c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO2S/c1-27-18-17-23(22(25)26,19-11-5-2-6-12-19)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3,(H,25,26)
InChIKeyBHDFBWSJCBIEQQ-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.56
Rot. Bonds8

About 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid

4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid (PubChem CID 68797503) has the molecular formula C23H23NO2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid
PubChem CID68797503
Molecular FormulaC23H23NO2S
Molecular Weight377.51 g/mol
Exact Mass377.14
IUPAC Name4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid
SMILESCSCCC(C(=O)O)(c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO2S/c1-27-18-17-23(22(25)26,19-11-5-2-6-12-19)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3,(H,25,26)
InChIKeyBHDFBWSJCBIEQQ-UHFFFAOYSA-N
XLogP5.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid
CID 19431604
4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)-3-phosphonobutanoic acid
CID 67814966
2-(dichloroamino)-2-phenylbutanoic acid
CID 87554429
2-[ethyl(methyl)amino]-2-phenylpentanoic acid
CID 114992182
2-[acetyl(methyl)amino]-2-phenylbutanoic acid
CID 63701928
2-(dimethylamino)-4-methyl-2-phenylpentanoic acid
CID 43803067
2-[acetyl(ethyl)amino]-2-phenylbutanoic acid
CID 63701693
2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360
3,3,3-trifluoro-2-methyl-N,N-diphenyl-2-(trifluoromethyl)propanamide
CID 71672026
2-[cyclopropyl(formyl)amino]-2-phenylpentanoic acid
CID 63687261
2-methyl-2-(tritylamino)propanoic acid
CID 71215938
2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid
CID 145053020

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid (CID 68797503) is 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid is CSCCC(C(=O)O)(c1ccccc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid?
The InChIKey is BHDFBWSJCBIEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2S/c1-27-18-17-23(22(25)26,19-11-5-2-6-12-19)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3,(H,25,26).
What are the key properties of 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid?
4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid has a molecular weight of 377.51 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid is sourced from PubChem (CID 68797503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).