(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid

C19H22F3N3O3S — CID 174246994

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2cccnc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C19H22F3N3O3S/c20-19(21,22)16(7-10-29(24,28)11-8-17(23)18(26)27)14-5-3-13(4-6-14)15-2-1-9-25-12-15/h1-6,9,12,16-17,24H,7-8,10-11,23H2,(H,26,27)/t16?,17-,29?/m0/s1
InChIKeyBPVAVOZZTWKFOK-JEGXDUJKSA-N
MW429.46 g/mol
LogP3.63
Rot. Bonds9

About (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid (PubChem CID 174246994) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid
PubChem CID174246994
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2cccnc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C19H22F3N3O3S/c20-19(21,22)16(7-10-29(24,28)11-8-17(23)18(26)27)14-5-3-13(4-6-14)15-2-1-9-25-12-15/h1-6,9,12,16-17,24H,7-8,10-11,23H2,(H,26,27)/t16?,17-,29?/m0/s1
InChIKeyBPVAVOZZTWKFOK-JEGXDUJKSA-N
XLogP3.63
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid (CID 174246994) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2cccnc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid?
The InChIKey is BPVAVOZZTWKFOK-JEGXDUJKSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c20-19(21,22)16(7-10-29(24,28)11-8-17(23)18(26)27)14-5-3-13(4-6-14)15-2-1-9-25-12-15/h1-6,9,12,16-17,24H,7-8,10-11,23H2,(H,26,27)/t16?,17-,29?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid has a molecular weight of 429.46 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-pyridin-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174246994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).