(3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid

C23H20F3NO4S — CID 24746104

IUPAC(3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESC[C@@H](CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C23H20F3NO4S/c1-14(11-20(28)29)22(30)27-16-7-9-17(10-8-16)31-13-18-12-19(15-5-3-2-4-6-15)21(32-18)23(24,25)26/h2-10,12,14H,11,13H2,1H3,(H,27,30)(H,28,29)/t14-/m0/s1
InChIKeyIDXFVQCXFYWERK-AWEZNQCLSA-N
MW463.48 g/mol
LogP6.06
Rot. Bonds8

About (3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid

(3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (PubChem CID 24746104) has the molecular formula C23H20F3NO4S and a molecular weight of 463.48 g/mol. Its IUPAC name is (3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
PubChem CID24746104
Molecular FormulaC23H20F3NO4S
Molecular Weight463.48 g/mol
Exact Mass463.11
IUPAC Name(3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESC[C@@H](CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C23H20F3NO4S/c1-14(11-20(28)29)22(30)27-16-7-9-17(10-8-16)31-13-18-12-19(15-5-3-2-4-6-15)21(32-18)23(24,25)26/h2-10,12,14H,11,13H2,1H3,(H,27,30)(H,28,29)/t14-/m0/s1
InChIKeyIDXFVQCXFYWERK-AWEZNQCLSA-N
XLogP6.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]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

azane;5-[(4-methylphenoxy)methyl]-3-phenyl-2-(trifluoromethyl)thiophene
CID 69253800
3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid
CID 24746606
3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid
CID 142267469
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369
2-methyl-3-(methylamino)-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanamide;hydrochloride
CID 119773685
2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 134026710
methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate
CID 58020533
tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020823
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene
CID 58020588
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 4638854
(3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]-4-phenylpentanoic acid
CID 761485

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The IUPAC name of (3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (CID 24746104) is (3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.
What is the SMILES notation for (3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The canonical SMILES for (3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is C[C@@H](CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of (3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The InChIKey is IDXFVQCXFYWERK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20F3NO4S/c1-14(11-20(28)29)22(30)27-16-7-9-17(10-8-16)31-13-18-12-19(15-5-3-2-4-6-15)21(32-18)23(24,25)26/h2-10,12,14H,11,13H2,1H3,(H,27,30)(H,28,29)/t14-/m0/s1.
What are the key properties of (3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
(3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid has a molecular weight of 463.48 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is sourced from PubChem (CID 24746104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).