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

C14H19F3N2O4S — CID 170769781

IUPAC(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=[S@@](=O)(CC[C@H](N)C(=O)O)CC[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H19F3N2O4S/c15-14(16,17)13(22,10-4-2-1-3-5-10)7-9-24(19,23)8-6-11(18)12(20)21/h1-5,11,19,22H,6-9,18H2,(H,20,21)/t11-,13-,24+/m0/s1
InChIKeySKHOBHFKCRSPGY-XKZQISBESA-N
MW368.38 g/mol
LogP1.68
Rot. Bonds8

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

(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid (PubChem CID 170769781) has the molecular formula C14H19F3N2O4S and a molecular weight of 368.38 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid
PubChem CID170769781
Molecular FormulaC14H19F3N2O4S
Molecular Weight368.38 g/mol
Exact Mass368.10
IUPAC Name(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=[S@@](=O)(CC[C@H](N)C(=O)O)CC[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H19F3N2O4S/c15-14(16,17)13(22,10-4-2-1-3-5-10)7-9-24(19,23)8-6-11(18)12(20)21/h1-5,11,19,22H,6-9,18H2,(H,20,21)/t11-,13-,24+/m0/s1
InChIKeySKHOBHFKCRSPGY-XKZQISBESA-N
XLogP1.68
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.68
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-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid (CID 170769781) is (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid is [H]N=[S@@](=O)(CC[C@H](N)C(=O)O)CC[C@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid?
The InChIKey is SKHOBHFKCRSPGY-XKZQISBESA-N. The full InChI is InChI=1S/C14H19F3N2O4S/c15-14(16,17)13(22,10-4-2-1-3-5-10)7-9-24(19,23)8-6-11(18)12(20)21/h1-5,11,19,22H,6-9,18H2,(H,20,21)/t11-,13-,24+/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid has a molecular weight of 368.38 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170769781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).