(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid

C8H15F3N2O4S — CID 168879940

IUPAC(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(O)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H15F3N2O4S/c9-8(10,11)6(14)2-4-18(13,17)3-1-5(12)7(15)16/h5-6,13-14H,1-4,12H2,(H,15,16)/t5-,6?,18?/m0/s1
InChIKeyDKJFFPCIWXTSGY-JVRBKTJKSA-N
MW292.28 g/mol
LogP0.15
Rot. Bonds7

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

(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid (PubChem CID 168879940) has the molecular formula C8H15F3N2O4S and a molecular weight of 292.28 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid
PubChem CID168879940
Molecular FormulaC8H15F3N2O4S
Molecular Weight292.28 g/mol
Exact Mass292.07
IUPAC Name(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(O)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H15F3N2O4S/c9-8(10,11)6(14)2-4-18(13,17)3-1-5(12)7(15)16/h5-6,13-14H,1-4,12H2,(H,15,16)/t5-,6?,18?/m0/s1
InChIKeyDKJFFPCIWXTSGY-JVRBKTJKSA-N
XLogP0.15
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 50.15
H-Bond Donors ≤ 54
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-hydroxybutyl)sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid (CID 168879940) is (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(O)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-hydroxybutyl)sulfonimidoyl]butanoic acid?
The InChIKey is DKJFFPCIWXTSGY-JVRBKTJKSA-N. The full InChI is InChI=1S/C8H15F3N2O4S/c9-8(10,11)6(14)2-4-18(13,17)3-1-5(12)7(15)16/h5-6,13-14H,1-4,12H2,(H,15,16)/t5-,6?,18?/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid has a molecular weight of 292.28 g/mol, XLogP of 0.15, 7 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-hydroxybutyl)sulfonimidoyl]butanoic acid is sourced from PubChem (CID 168879940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).