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

C20H23F3N2O4S — CID 174247584

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4S/c21-20(22,23)19(28,11-13-30(25,29)12-10-17(24)18(26)27)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17,25,28H,10-13,24H2,(H,26,27)/t17-,19?,30?/m0/s1
InChIKeyMQFHUHDYPLNLJN-WCTBXILHSA-N
MW444.48 g/mol
LogP3.34
Rot. Bonds9

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

(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid (PubChem CID 174247584) has the molecular formula C20H23F3N2O4S and a molecular weight of 444.48 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid
PubChem CID174247584
Molecular FormulaC20H23F3N2O4S
Molecular Weight444.48 g/mol
Exact Mass444.13
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4S/c21-20(22,23)19(28,11-13-30(25,29)12-10-17(24)18(26)27)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17,25,28H,10-13,24H2,(H,26,27)/t17-,19?,30?/m0/s1
InChIKeyMQFHUHDYPLNLJN-WCTBXILHSA-N
XLogP3.34
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.34
H-Bond Donors ≤ 54
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-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid (CID 174247584) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid?
The InChIKey is MQFHUHDYPLNLJN-WCTBXILHSA-N. The full InChI is InChI=1S/C20H23F3N2O4S/c21-20(22,23)19(28,11-13-30(25,29)12-10-17(24)18(26)27)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17,25,28H,10-13,24H2,(H,26,27)/t17-,19?,30?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid has a molecular weight of 444.48 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 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-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).