(2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

C16H22F3N3O4S — CID 170769856

IUPAC(2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(C2CC2)cn1)C(F)(F)F
InChIInChI=1S/C16H22F3N3O4S/c17-16(18,19)15(25,13-4-3-11(9-22-13)10-1-2-10)6-8-27(21,26)7-5-12(20)14(23)24/h3-4,9-10,12,21,25H,1-2,5-8,20H2,(H,23,24)/t12-,15?,27?/m0/s1
InChIKeyLTBOVXXENHAOLV-XQKHLTBISA-N
MW409.43 g/mol
LogP1.95
Rot. Bonds9

About (2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 170769856) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID170769856
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name(2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(C2CC2)cn1)C(F)(F)F
InChIInChI=1S/C16H22F3N3O4S/c17-16(18,19)15(25,13-4-3-11(9-22-13)10-1-2-10)6-8-27(21,26)7-5-12(20)14(23)24/h3-4,9-10,12,21,25H,1-2,5-8,20H2,(H,23,24)/t12-,15?,27?/m0/s1
InChIKeyLTBOVXXENHAOLV-XQKHLTBISA-N
XLogP1.95
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.95
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-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 170769856) is (2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(C2CC2)cn1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is LTBOVXXENHAOLV-XQKHLTBISA-N. The full InChI is InChI=1S/C16H22F3N3O4S/c17-16(18,19)15(25,13-4-3-11(9-22-13)10-1-2-10)6-8-27(21,26)7-5-12(20)14(23)24/h3-4,9-10,12,21,25H,1-2,5-8,20H2,(H,23,24)/t12-,15?,27?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 409.43 g/mol, XLogP of 1.95, 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-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170769856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).