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

C19H21F4N3O3S — CID 170770193

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2cncc(F)c2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C19H21F4N3O3S/c20-15-9-14(10-26-11-15)12-1-3-13(4-2-12)16(19(21,22)23)5-7-30(25,29)8-6-17(24)18(27)28/h1-4,9-11,16-17,25H,5-8,24H2,(H,27,28)/t16?,17-,30?/m0/s1
InChIKeyJZPGNNXPKZVRTP-DCJKJSCZSA-N
MW447.45 g/mol
LogP3.77
Rot. Bonds9

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

(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid (PubChem CID 170770193) has the molecular formula C19H21F4N3O3S and a molecular weight of 447.45 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid
PubChem CID170770193
Molecular FormulaC19H21F4N3O3S
Molecular Weight447.45 g/mol
Exact Mass447.12
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2cncc(F)c2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C19H21F4N3O3S/c20-15-9-14(10-26-11-15)12-1-3-13(4-2-12)16(19(21,22)23)5-7-30(25,29)8-6-17(24)18(27)28/h1-4,9-11,16-17,25H,5-8,24H2,(H,27,28)/t16?,17-,30?/m0/s1
InChIKeyJZPGNNXPKZVRTP-DCJKJSCZSA-N
XLogP3.77
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.77
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-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid (CID 170770193) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2cncc(F)c2)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-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
The InChIKey is JZPGNNXPKZVRTP-DCJKJSCZSA-N. The full InChI is InChI=1S/C19H21F4N3O3S/c20-15-9-14(10-26-11-15)12-1-3-13(4-2-12)16(19(21,22)23)5-7-30(25,29)8-6-17(24)18(27)28/h1-4,9-11,16-17,25H,5-8,24H2,(H,27,28)/t16?,17-,30?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid has a molecular weight of 447.45 g/mol, XLogP of 3.77, 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-(5-fluoro-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170770193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).