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

C21H24ClF3N2O4S — CID 170770467

IUPAC(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)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)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C21H24ClF3N2O4S/c1-13-2-7-16(17(22)12-13)14-3-5-15(6-4-14)20(30,21(23,24)25)9-11-32(27,31)10-8-18(26)19(28)29/h2-7,12,18,27,30H,8-11,26H2,1H3,(H,28,29)/t18-,20?,32?/m0/s1
InChIKeyPILKOGHMCKGTOR-GWQLBWDVSA-N
MW492.95 g/mol
LogP4.30
Rot. Bonds9

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

(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 170770467) has the molecular formula C21H24ClF3N2O4S and a molecular weight of 492.95 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID170770467
Molecular FormulaC21H24ClF3N2O4S
Molecular Weight492.95 g/mol
Exact Mass492.11
IUPAC Name(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)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)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C21H24ClF3N2O4S/c1-13-2-7-16(17(22)12-13)14-3-5-15(6-4-14)20(30,21(23,24)25)9-11-32(27,31)10-8-18(26)19(28)29/h2-7,12,18,27,30H,8-11,26H2,1H3,(H,28,29)/t18-,20?,32?/m0/s1
InChIKeyPILKOGHMCKGTOR-GWQLBWDVSA-N
XLogP4.30
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.95
LogP ≤ 54.30
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-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 170770467) is (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)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-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)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)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is PILKOGHMCKGTOR-GWQLBWDVSA-N. The full InChI is InChI=1S/C21H24ClF3N2O4S/c1-13-2-7-16(17(22)12-13)14-3-5-15(6-4-14)20(30,21(23,24)25)9-11-32(27,31)10-8-18(26)19(28)29/h2-7,12,18,27,30H,8-11,26H2,1H3,(H,28,29)/t18-,20?,32?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 492.95 g/mol, XLogP of 4.30, 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-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170770467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).