(2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

C16H21F3N2O3S — CID 170769880

IUPAC(2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(C=C)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C16H21F3N2O3S/c1-2-11-3-5-12(6-4-11)13(16(17,18)19)7-9-25(21,24)10-8-14(20)15(22)23/h2-6,13-14,21H,1,7-10,20H2,(H,22,23)/t13?,14-,25?/m0/s1
InChIKeyWLRAWGPEIZGNEH-MPGVSBLUSA-N
MW378.42 g/mol
LogP3.21
Rot. Bonds9

About (2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (PubChem CID 170769880) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
PubChem CID170769880
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name(2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(C=C)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C16H21F3N2O3S/c1-2-11-3-5-12(6-4-11)13(16(17,18)19)7-9-25(21,24)10-8-14(20)15(22)23/h2-6,13-14,21H,1,7-10,20H2,(H,22,23)/t13?,14-,25?/m0/s1
InChIKeyWLRAWGPEIZGNEH-MPGVSBLUSA-N
XLogP3.21
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.21
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-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (CID 170769880) is (2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(C=C)cc1)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The InChIKey is WLRAWGPEIZGNEH-MPGVSBLUSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-2-11-3-5-12(6-4-11)13(16(17,18)19)7-9-25(21,24)10-8-14(20)15(22)23/h2-6,13-14,21H,1,7-10,20H2,(H,22,23)/t13?,14-,25?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid has a molecular weight of 378.42 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-(4-ethenylphenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170769880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).