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

C18H21F3N2O3S2 — CID 174247068

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccsc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C18H21F3N2O3S2/c19-18(20,21)15(6-9-28(23,26)10-7-16(22)17(24)25)13-3-1-12(2-4-13)14-5-8-27-11-14/h1-5,8,11,15-16,23H,6-7,9-10,22H2,(H,24,25)/t15?,16-,28?/m0/s1
InChIKeyWANIJNDLUOIBSV-XNQXSBJJSA-N
MW434.51 g/mol
LogP4.30
Rot. Bonds9

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

(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid (PubChem CID 174247068) has the molecular formula C18H21F3N2O3S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid
PubChem CID174247068
Molecular FormulaC18H21F3N2O3S2
Molecular Weight434.51 g/mol
Exact Mass434.09
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccsc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C18H21F3N2O3S2/c19-18(20,21)15(6-9-28(23,26)10-7-16(22)17(24)25)13-3-1-12(2-4-13)14-5-8-27-11-14/h1-5,8,11,15-16,23H,6-7,9-10,22H2,(H,24,25)/t15?,16-,28?/m0/s1
InChIKeyWANIJNDLUOIBSV-XNQXSBJJSA-N
XLogP4.30
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.30
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-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid (CID 174247068) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2ccsc2)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-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid?
The InChIKey is WANIJNDLUOIBSV-XNQXSBJJSA-N. The full InChI is InChI=1S/C18H21F3N2O3S2/c19-18(20,21)15(6-9-28(23,26)10-7-16(22)17(24)25)13-3-1-12(2-4-13)14-5-8-27-11-14/h1-5,8,11,15-16,23H,6-7,9-10,22H2,(H,24,25)/t15?,16-,28?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-(4-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid has a molecular weight of 434.51 g/mol, XLogP of 4.30, 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-thiophen-3-ylphenyl)butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).