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

C14H18ClF3N2O3S — CID 174247278

IUPAC(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccccc1Cl)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H18ClF3N2O3S/c15-11-4-2-1-3-9(11)10(14(16,17)18)5-7-24(20,23)8-6-12(19)13(21)22/h1-4,10,12,20H,5-8,19H2,(H,21,22)/t10?,12-,24?/m0/s1
InChIKeyGFFGOIHWAAEARK-NRQYEXQWSA-N
MW386.82 g/mol
LogP3.22
Rot. Bonds8

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

(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247278) has the molecular formula C14H18ClF3N2O3S and a molecular weight of 386.82 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
PubChem CID174247278
Molecular FormulaC14H18ClF3N2O3S
Molecular Weight386.82 g/mol
Exact Mass386.07
IUPAC Name(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccccc1Cl)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H18ClF3N2O3S/c15-11-4-2-1-3-9(11)10(14(16,17)18)5-7-24(20,23)8-6-12(19)13(21)22/h1-4,10,12,20H,5-8,19H2,(H,21,22)/t10?,12-,24?/m0/s1
InChIKeyGFFGOIHWAAEARK-NRQYEXQWSA-N
XLogP3.22
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.22
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-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (CID 174247278) is (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccccc1Cl)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The InChIKey is GFFGOIHWAAEARK-NRQYEXQWSA-N. The full InChI is InChI=1S/C14H18ClF3N2O3S/c15-11-4-2-1-3-9(11)10(14(16,17)18)5-7-24(20,23)8-6-12(19)13(21)22/h1-4,10,12,20H,5-8,19H2,(H,21,22)/t10?,12-,24?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid has a molecular weight of 386.82 g/mol, XLogP of 3.22, 8 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-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).