(2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid

C8H15F3N2O3S — CID 168879917

IUPAC(2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid
SMILES[H]N=[S@](=O)(CCCC(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H15F3N2O3S/c9-8(10,11)3-1-4-17(13,16)5-2-6(12)7(14)15/h6,13H,1-5,12H2,(H,14,15)/t6-,17-/m0/s1
InChIKeyJTYPKXBZXTWMDG-HQRLLJBISA-N
MW276.28 g/mol
LogP1.18
Rot. Bonds7

About (2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid

(2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid (PubChem CID 168879917) has the molecular formula C8H15F3N2O3S and a molecular weight of 276.28 g/mol. Its IUPAC name is (2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid
PubChem CID168879917
Molecular FormulaC8H15F3N2O3S
Molecular Weight276.28 g/mol
Exact Mass276.08
IUPAC Name(2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid
SMILES[H]N=[S@](=O)(CCCC(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H15F3N2O3S/c9-8(10,11)3-1-4-17(13,16)5-2-6(12)7(14)15/h6,13H,1-5,12H2,(H,14,15)/t6-,17-/m0/s1
InChIKeyJTYPKXBZXTWMDG-HQRLLJBISA-N
XLogP1.18
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.18
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-trifluorobutylsulfonimidoyl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid (CID 168879917) is (2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid is [H]N=[S@](=O)(CCCC(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid?
The InChIKey is JTYPKXBZXTWMDG-HQRLLJBISA-N. The full InChI is InChI=1S/C8H15F3N2O3S/c9-8(10,11)3-1-4-17(13,16)5-2-6(12)7(14)15/h6,13H,1-5,12H2,(H,14,15)/t6-,17-/m0/s1.
What are the key properties of (2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid?
(2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid has a molecular weight of 276.28 g/mol, XLogP of 1.18, 7 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-trifluorobutylsulfonimidoyl)butanoic acid is sourced from PubChem (CID 168879917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).