(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid

C21H20Cl2F6N2O3S — CID 170770054

IUPAC(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(c1ccc(-c2ccc(Cl)cc2Cl)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H20Cl2F6N2O3S/c22-14-5-6-15(16(23)11-14)12-1-3-13(4-2-12)19(20(24,25)26,21(27,28)29)8-10-35(31,34)9-7-17(30)18(32)33/h1-6,11,17,31H,7-10,30H2,(H,32,33)/t17-,35?/m0/s1
InChIKeyVAKKEUAIXQKABF-VCXWBMQSSA-N
MW565.36 g/mol
LogP6.26
Rot. Bonds9

About (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid (PubChem CID 170770054) has the molecular formula C21H20Cl2F6N2O3S and a molecular weight of 565.36 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid
PubChem CID170770054
Molecular FormulaC21H20Cl2F6N2O3S
Molecular Weight565.36 g/mol
Exact Mass564.05
IUPAC Name(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(c1ccc(-c2ccc(Cl)cc2Cl)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H20Cl2F6N2O3S/c22-14-5-6-15(16(23)11-14)12-1-3-13(4-2-12)19(20(24,25)26,21(27,28)29)8-10-35(31,34)9-7-17(30)18(32)33/h1-6,11,17,31H,7-10,30H2,(H,32,33)/t17-,35?/m0/s1
InChIKeyVAKKEUAIXQKABF-VCXWBMQSSA-N
XLogP6.26
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.36
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid (CID 170770054) is (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(c1ccc(-c2ccc(Cl)cc2Cl)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid?
The InChIKey is VAKKEUAIXQKABF-VCXWBMQSSA-N. The full InChI is InChI=1S/C21H20Cl2F6N2O3S/c22-14-5-6-15(16(23)11-14)12-1-3-13(4-2-12)19(20(24,25)26,21(27,28)29)8-10-35(31,34)9-7-17(30)18(32)33/h1-6,11,17,31H,7-10,30H2,(H,32,33)/t17-,35?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid has a molecular weight of 565.36 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170770054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).