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

C22H19F3N2O4S — CID 24746286

IUPAC(3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C22H19F3N2O4S/c23-22(24,25)20-17(13-4-2-1-3-5-13)10-16(32-20)12-31-15-8-6-14(7-9-15)27-21(30)18(26)11-19(28)29/h1-10,18H,11-12,26H2,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKeyKKUQYYADYVKAQX-SFHVURJKSA-N
MW464.47 g/mol
LogP4.75
Rot. Bonds8

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

(3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (PubChem CID 24746286) has the molecular formula C22H19F3N2O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
PubChem CID24746286
Molecular FormulaC22H19F3N2O4S
Molecular Weight464.47 g/mol
Exact Mass464.10
IUPAC Name(3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C22H19F3N2O4S/c23-22(24,25)20-17(13-4-2-1-3-5-13)10-16(32-20)12-31-15-8-6-14(7-9-15)27-21(30)18(26)11-19(28)29/h1-10,18H,11-12,26H2,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKeyKKUQYYADYVKAQX-SFHVURJKSA-N
XLogP4.75
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid with MolForge

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Related Compounds

4-Oxo-4-[6-[(4-phenyl-5-trifluoromethyl-2-thienyl)methoxy]-1,2,3,4-tetrahydroquinolin-1-yl]butyric acid
CID 23650091
(2R)-2-amino-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 23650095
(R)-3-Amino-4-oxo-4-[5-[(4-phenyl-5-trifluoromethyl-2-thienyl)methoxy]indolin-1-yl]butyric acid
CID 23650244
(3S)-3-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
CID 24745940
(3R)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
CID 24745941
(3R)-3-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
CID 24746100
4-Oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
CID 24746101
(2R)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
CID 24746102
(2S)-2-hydroxy-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
CID 24746103
(3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
CID 24746104
3,3-Dimethyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
CID 24746105
(3R)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
CID 24746285

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid (CID 24746286) is (3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is N[C@@H](CC(=O)O)C(=O)Nc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
The InChIKey is KKUQYYADYVKAQX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19F3N2O4S/c23-22(24,25)20-17(13-4-2-1-3-5-13)10-16(32-20)12-31-15-8-6-14(7-9-15)27-21(30)18(26)11-19(28)29/h1-10,18H,11-12,26H2,(H,27,30)(H,28,29)/t18-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid?
(3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid has a molecular weight of 464.47 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid is sourced from PubChem (CID 24746286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).