(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid

C14H17F6N3O4S — CID 174247436

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(C(F)(F)F)nc1)C(F)(F)F
InChIInChI=1S/C14H17F6N3O4S/c15-13(16,17)10-2-1-8(7-23-10)12(26,14(18,19)20)4-6-28(22,27)5-3-9(21)11(24)25/h1-2,7,9,22,26H,3-6,21H2,(H,24,25)/t9-,12?,28?/m0/s1
InChIKeyQAIKQCXICASXLC-JVLFRZSPSA-N
MW437.36 g/mol
LogP2.09
Rot. Bonds8

About (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid (PubChem CID 174247436) has the molecular formula C14H17F6N3O4S and a molecular weight of 437.36 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid
PubChem CID174247436
Molecular FormulaC14H17F6N3O4S
Molecular Weight437.36 g/mol
Exact Mass437.08
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(C(F)(F)F)nc1)C(F)(F)F
InChIInChI=1S/C14H17F6N3O4S/c15-13(16,17)10-2-1-8(7-23-10)12(26,14(18,19)20)4-6-28(22,27)5-3-9(21)11(24)25/h1-2,7,9,22,26H,3-6,21H2,(H,24,25)/t9-,12?,28?/m0/s1
InChIKeyQAIKQCXICASXLC-JVLFRZSPSA-N
XLogP2.09
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 52.09
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-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid (CID 174247436) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(C(F)(F)F)nc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid?
The InChIKey is QAIKQCXICASXLC-JVLFRZSPSA-N. The full InChI is InChI=1S/C14H17F6N3O4S/c15-13(16,17)10-2-1-8(7-23-10)12(26,14(18,19)20)4-6-28(22,27)5-3-9(21)11(24)25/h1-2,7,9,22,26H,3-6,21H2,(H,24,25)/t9-,12?,28?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid has a molecular weight of 437.36 g/mol, XLogP of 2.09, 8 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-[6-(trifluoromethyl)-3-pyridinyl]butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).