(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid

C23H29F3N2O4S — CID 170769718

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2cccc(C(C)(C)O)c2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C23H29F3N2O4S/c1-22(2,31)18-5-3-4-17(14-18)15-6-8-16(9-7-15)19(23(24,25)26)10-12-33(28,32)13-11-20(27)21(29)30/h3-9,14,19-20,28,31H,10-13,27H2,1-2H3,(H,29,30)/t19?,20-,33?/m0/s1
InChIKeyLSDGONCVIVUGHO-ZSRKLAHSSA-N
MW486.56 g/mol
LogP4.47
Rot. Bonds10

About (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid (PubChem CID 170769718) has the molecular formula C23H29F3N2O4S and a molecular weight of 486.56 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid
PubChem CID170769718
Molecular FormulaC23H29F3N2O4S
Molecular Weight486.56 g/mol
Exact Mass486.18
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2cccc(C(C)(C)O)c2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C23H29F3N2O4S/c1-22(2,31)18-5-3-4-17(14-18)15-6-8-16(9-7-15)19(23(24,25)26)10-12-33(28,32)13-11-20(27)21(29)30/h3-9,14,19-20,28,31H,10-13,27H2,1-2H3,(H,29,30)/t19?,20-,33?/m0/s1
InChIKeyLSDGONCVIVUGHO-ZSRKLAHSSA-N
XLogP4.47
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid (CID 170769718) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2cccc(C(C)(C)O)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-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
The InChIKey is LSDGONCVIVUGHO-ZSRKLAHSSA-N. The full InChI is InChI=1S/C23H29F3N2O4S/c1-22(2,31)18-5-3-4-17(14-18)15-6-8-16(9-7-15)19(23(24,25)26)10-12-33(28,32)13-11-20(27)21(29)30/h3-9,14,19-20,28,31H,10-13,27H2,1-2H3,(H,29,30)/t19?,20-,33?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid has a molecular weight of 486.56 g/mol, XLogP of 4.47, 10 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-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170769718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).