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

C21H24ClF3N2O3S — CID 174247142

IUPAC(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(C)cc2Cl)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C21H24ClF3N2O3S/c1-13-2-7-16(18(22)12-13)14-3-5-15(6-4-14)17(21(23,24)25)8-10-31(27,30)11-9-19(26)20(28)29/h2-7,12,17,19,27H,8-11,26H2,1H3,(H,28,29)/t17?,19-,31?/m0/s1
InChIKeyAARRJUUCYSEALG-HNKHGFBQSA-N
MW476.95 g/mol
LogP5.20
Rot. Bonds9

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

(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247142) has the molecular formula C21H24ClF3N2O3S and a molecular weight of 476.95 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
PubChem CID174247142
Molecular FormulaC21H24ClF3N2O3S
Molecular Weight476.95 g/mol
Exact Mass476.11
IUPAC Name(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(C)cc2Cl)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C21H24ClF3N2O3S/c1-13-2-7-16(18(22)12-13)14-3-5-15(6-4-14)17(21(23,24)25)8-10-31(27,30)11-9-19(26)20(28)29/h2-7,12,17,19,27H,8-11,26H2,1H3,(H,28,29)/t17?,19-,31?/m0/s1
InChIKeyAARRJUUCYSEALG-HNKHGFBQSA-N
XLogP5.20
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.95
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-trifluorobutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (CID 174247142) is (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2ccc(C)cc2Cl)cc1)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The InChIKey is AARRJUUCYSEALG-HNKHGFBQSA-N. The full InChI is InChI=1S/C21H24ClF3N2O3S/c1-13-2-7-16(18(22)12-13)14-3-5-15(6-4-14)17(21(23,24)25)8-10-31(27,30)11-9-19(26)20(28)29/h2-7,12,17,19,27H,8-11,26H2,1H3,(H,28,29)/t17?,19-,31?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid has a molecular weight of 476.95 g/mol, XLogP of 5.20, 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-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).