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

C19H22F3N3O5S — CID 174247438

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(Oc2ccccc2)cn1)C(F)(F)F
InChIInChI=1S/C19H22F3N3O5S/c20-19(21,22)18(28,9-11-31(24,29)10-8-15(23)17(26)27)16-7-6-14(12-25-16)30-13-4-2-1-3-5-13/h1-7,12,15,24,28H,8-11,23H2,(H,26,27)/t15-,18?,31?/m0/s1
InChIKeyNNNMNRHYTBNCES-LWMVPGAISA-N
MW461.46 g/mol
LogP2.86
Rot. Bonds10

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

(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid (PubChem CID 174247438) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid
PubChem CID174247438
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(Oc2ccccc2)cn1)C(F)(F)F
InChIInChI=1S/C19H22F3N3O5S/c20-19(21,22)18(28,9-11-31(24,29)10-8-15(23)17(26)27)16-7-6-14(12-25-16)30-13-4-2-1-3-5-13/h1-7,12,15,24,28H,8-11,23H2,(H,26,27)/t15-,18?,31?/m0/s1
InChIKeyNNNMNRHYTBNCES-LWMVPGAISA-N
XLogP2.86
TPSA146.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid (CID 174247438) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(Oc2ccccc2)cn1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid?
The InChIKey is NNNMNRHYTBNCES-LWMVPGAISA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c20-19(21,22)18(28,9-11-31(24,29)10-8-15(23)17(26)27)16-7-6-14(12-25-16)30-13-4-2-1-3-5-13/h1-7,12,15,24,28H,8-11,23H2,(H,26,27)/t15-,18?,31?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid has a molecular weight of 461.46 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).