(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

C14H18ClF3N2O4S — CID 170770110

IUPAC(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C14H18ClF3N2O4S/c15-10-4-2-1-3-9(10)13(23,14(16,17)18)6-8-25(20,24)7-5-11(19)12(21)22/h1-4,11,20,23H,5-8,19H2,(H,21,22)/t11-,13?,25?/m0/s1
InChIKeyUYRORESJHMGIHD-YPXCYMEQSA-N
MW402.82 g/mol
LogP2.33
Rot. Bonds8

About (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 170770110) has the molecular formula C14H18ClF3N2O4S and a molecular weight of 402.82 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID170770110
Molecular FormulaC14H18ClF3N2O4S
Molecular Weight402.82 g/mol
Exact Mass402.06
IUPAC Name(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C14H18ClF3N2O4S/c15-10-4-2-1-3-9(10)13(23,14(16,17)18)6-8-25(20,24)7-5-11(19)12(21)22/h1-4,11,20,23H,5-8,19H2,(H,21,22)/t11-,13?,25?/m0/s1
InChIKeyUYRORESJHMGIHD-YPXCYMEQSA-N
XLogP2.33
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid
CID 174247584
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 174247278
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid
CID 168879912
(2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid
CID 174245948
(2S)-2-amino-4-(3,3,4,4,4-pentafluorobutylsulfonimidoyl)butanoic acid
CID 168879929
ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate
CID 170770512
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid
CID 174247357
(2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 170770136
(2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 170770607
3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 83920345
(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 177219516
(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid
CID 170769810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 170770110) is (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccccc1Cl)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is UYRORESJHMGIHD-YPXCYMEQSA-N. The full InChI is InChI=1S/C14H18ClF3N2O4S/c15-10-4-2-1-3-9(10)13(23,14(16,17)18)6-8-25(20,24)7-5-11(19)12(21)22/h1-4,11,20,23H,5-8,19H2,(H,21,22)/t11-,13?,25?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 402.82 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170770110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).