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

C21H21ClF6N2O4S — CID 174247643

IUPAC(2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccc(C(F)(F)F)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C21H21ClF6N2O4S/c22-16-11-14(20(23,24)25)5-6-15(16)12-1-3-13(4-2-12)19(33,21(26,27)28)8-10-35(30,34)9-7-17(29)18(31)32/h1-6,11,17,30,33H,7-10,29H2,(H,31,32)/t17-,19?,35?/m0/s1
InChIKeyXLHNPJFSCJSEIS-HRIZIISESA-N
MW546.92 g/mol
LogP5.01
Rot. Bonds9

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

(2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247643) has the molecular formula C21H21ClF6N2O4S and a molecular weight of 546.92 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID174247643
Molecular FormulaC21H21ClF6N2O4S
Molecular Weight546.92 g/mol
Exact Mass546.08
IUPAC Name(2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccc(C(F)(F)F)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C21H21ClF6N2O4S/c22-16-11-14(20(23,24)25)5-6-15(16)12-1-3-13(4-2-12)19(33,21(26,27)28)8-10-35(30,34)9-7-17(29)18(31)32/h1-6,11,17,30,33H,7-10,29H2,(H,31,32)/t17-,19?,35?/m0/s1
InChIKeyXLHNPJFSCJSEIS-HRIZIISESA-N
XLogP5.01
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.92
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 174247643) is (2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccc(C(F)(F)F)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is XLHNPJFSCJSEIS-HRIZIISESA-N. The full InChI is InChI=1S/C21H21ClF6N2O4S/c22-16-11-14(20(23,24)25)5-6-15(16)12-1-3-13(4-2-12)19(33,21(26,27)28)8-10-35(30,34)9-7-17(29)18(31)32/h1-6,11,17,30,33H,7-10,29H2,(H,31,32)/t17-,19?,35?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 546.92 g/mol, XLogP of 5.01, 9 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-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).