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

C23H29F3N2O3S — CID 174247125

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccccc2C(C)C)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C23H29F3N2O3S/c1-15(2)18-5-3-4-6-19(18)16-7-9-17(10-8-16)20(23(24,25)26)11-13-32(28,31)14-12-21(27)22(29)30/h3-10,15,20-21,28H,11-14,27H2,1-2H3,(H,29,30)/t20?,21-,32?/m0/s1
InChIKeyAIIVOTLNZDSQEG-ZGDQPQQDSA-N
MW470.56 g/mol
LogP5.36
Rot. Bonds10

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

(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid (PubChem CID 174247125) has the molecular formula C23H29F3N2O3S and a molecular weight of 470.56 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid
PubChem CID174247125
Molecular FormulaC23H29F3N2O3S
Molecular Weight470.56 g/mol
Exact Mass470.19
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccccc2C(C)C)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C23H29F3N2O3S/c1-15(2)18-5-3-4-6-19(18)16-7-9-17(10-8-16)20(23(24,25)26)11-13-32(28,31)14-12-21(27)22(29)30/h3-10,15,20-21,28H,11-14,27H2,1-2H3,(H,29,30)/t20?,21-,32?/m0/s1
InChIKeyAIIVOTLNZDSQEG-ZGDQPQQDSA-N
XLogP5.36
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid (CID 174247125) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2ccccc2C(C)C)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-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
The InChIKey is AIIVOTLNZDSQEG-ZGDQPQQDSA-N. The full InChI is InChI=1S/C23H29F3N2O3S/c1-15(2)18-5-3-4-6-19(18)16-7-9-17(10-8-16)20(23(24,25)26)11-13-32(28,31)14-12-21(27)22(29)30/h3-10,15,20-21,28H,11-14,27H2,1-2H3,(H,29,30)/t20?,21-,32?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid has a molecular weight of 470.56 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).