4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid

C9H15F3N2O5S — CID 174247208

IUPAC4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid
SMILES[H]N=S(=O)(CCC(C(=O)O)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C9H15F3N2O5S/c10-9(11,12)5(7(15)16)1-3-20(14,19)4-2-6(13)8(17)18/h5-6,14H,1-4,13H2,(H,15,16)(H,17,18)/t5?,6-,20?/m0/s1
InChIKeyFFOYMYBNKAVERC-FJKYQRGTSA-N
MW320.29 g/mol
LogP0.49
Rot. Bonds8

About 4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid

4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid (PubChem CID 174247208) has the molecular formula C9H15F3N2O5S and a molecular weight of 320.29 g/mol. Its IUPAC name is 4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid
PubChem CID174247208
Molecular FormulaC9H15F3N2O5S
Molecular Weight320.29 g/mol
Exact Mass320.07
IUPAC Name4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid
SMILES[H]N=S(=O)(CCC(C(=O)O)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C9H15F3N2O5S/c10-9(11,12)5(7(15)16)1-3-20(14,19)4-2-6(13)8(17)18/h5-6,14H,1-4,13H2,(H,15,16)(H,17,18)/t5?,6-,20?/m0/s1
InChIKeyFFOYMYBNKAVERC-FJKYQRGTSA-N
XLogP0.49
TPSA141.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid (CID 174247208) is 4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid is [H]N=S(=O)(CCC(C(=O)O)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of 4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid?
The InChIKey is FFOYMYBNKAVERC-FJKYQRGTSA-N. The full InChI is InChI=1S/C9H15F3N2O5S/c10-9(11,12)5(7(15)16)1-3-20(14,19)4-2-6(13)8(17)18/h5-6,14H,1-4,13H2,(H,15,16)(H,17,18)/t5?,6-,20?/m0/s1.
What are the key properties of 4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid?
4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid has a molecular weight of 320.29 g/mol, XLogP of 0.49, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-amino-3-carboxypropyl]sulfonimidoyl]-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 174247208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).