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

C20H24F3N3O3S — CID 170770045

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(C)nc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H24F3N3O3S/c1-13-2-3-16(12-26-13)14-4-6-15(7-5-14)17(20(21,22)23)8-10-30(25,29)11-9-18(24)19(27)28/h2-7,12,17-18,25H,8-11,24H2,1H3,(H,27,28)/t17?,18-,30?/m0/s1
InChIKeyGOXIVFVACJTNBB-IELORJCJSA-N
MW443.49 g/mol
LogP3.94
Rot. Bonds9

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

(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid (PubChem CID 170770045) has the molecular formula C20H24F3N3O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid
PubChem CID170770045
Molecular FormulaC20H24F3N3O3S
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(C)nc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H24F3N3O3S/c1-13-2-3-16(12-26-13)14-4-6-15(7-5-14)17(20(21,22)23)8-10-30(25,29)11-9-18(24)19(27)28/h2-7,12,17-18,25H,8-11,24H2,1H3,(H,27,28)/t17?,18-,30?/m0/s1
InChIKeyGOXIVFVACJTNBB-IELORJCJSA-N
XLogP3.94
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.94
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-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid (CID 170770045) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2ccc(C)nc2)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-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
The InChIKey is GOXIVFVACJTNBB-IELORJCJSA-N. The full InChI is InChI=1S/C20H24F3N3O3S/c1-13-2-3-16(12-26-13)14-4-6-15(7-5-14)17(20(21,22)23)8-10-30(25,29)11-9-18(24)19(27)28/h2-7,12,17-18,25H,8-11,24H2,1H3,(H,27,28)/t17?,18-,30?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid has a molecular weight of 443.49 g/mol, XLogP of 3.94, 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-(6-methyl-3-pyridinyl)phenyl]butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170770045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).