(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid

C20H24F3N3O4S — CID 174247743

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccccc2C)cn1)C(F)(F)F
InChIInChI=1S/C20H24F3N3O4S/c1-13-4-2-3-5-15(13)14-6-7-17(26-12-14)19(29,20(21,22)23)9-11-31(25,30)10-8-16(24)18(27)28/h2-7,12,16,25,29H,8-11,24H2,1H3,(H,27,28)/t16-,19?,31?/m0/s1
InChIKeyCQULJZMWJHJEPR-NROFUAKUSA-N
MW459.49 g/mol
LogP3.05
Rot. Bonds9

About (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid (PubChem CID 174247743) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid
PubChem CID174247743
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccccc2C)cn1)C(F)(F)F
InChIInChI=1S/C20H24F3N3O4S/c1-13-4-2-3-5-15(13)14-6-7-17(26-12-14)19(29,20(21,22)23)9-11-31(25,30)10-8-16(24)18(27)28/h2-7,12,16,25,29H,8-11,24H2,1H3,(H,27,28)/t16-,19?,31?/m0/s1
InChIKeyCQULJZMWJHJEPR-NROFUAKUSA-N
XLogP3.05
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid (CID 174247743) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccccc2C)cn1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid?
The InChIKey is CQULJZMWJHJEPR-NROFUAKUSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/c1-13-4-2-3-5-15(13)14-6-7-17(26-12-14)19(29,20(21,22)23)9-11-31(25,30)10-8-16(24)18(27)28/h2-7,12,16,25,29H,8-11,24H2,1H3,(H,27,28)/t16-,19?,31?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid has a molecular weight of 459.49 g/mol, XLogP of 3.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).