(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid

C5H8F3NO2S — CID 54534650

IUPAC(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid
SMILESO=C(O)[C@H](CCS)NC(F)(F)F
InChIInChI=1S/C5H8F3NO2S/c6-5(7,8)9-3(1-2-12)4(10)11/h3,9,12H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyYYXXULJLYJMRBD-VKHMYHEASA-N
MW203.18 g/mol
LogP0.87
Rot. Bonds4

About (2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid

(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid (PubChem CID 54534650) has the molecular formula C5H8F3NO2S and a molecular weight of 203.18 g/mol. Its IUPAC name is (2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid
PubChem CID54534650
Molecular FormulaC5H8F3NO2S
Molecular Weight203.18 g/mol
Exact Mass203.02
IUPAC Name(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid
SMILESO=C(O)[C@H](CCS)NC(F)(F)F
InChIInChI=1S/C5H8F3NO2S/c6-5(7,8)9-3(1-2-12)4(10)11/h3,9,12H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyYYXXULJLYJMRBD-VKHMYHEASA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.18
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid
CID 87668434
(2S)-2-(trifluoromethylamino)butanedioic acid
CID 89310094
(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid
CID 175742522
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-4-sulfanylbutanoic acid
CID 14969956
2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid
CID 139244647
(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid
CID 118624501
(2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid
CID 88802141
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
CID 11148435
(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
CID 177273327
2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid
CID 10130890
2-(tert-butylamino)-4-hydroxybutanoic acid
CID 83695715
(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708958

Frequently Asked Questions

What is the IUPAC name of (2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid?
The IUPAC name of (2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid (CID 54534650) is (2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid.
What is the SMILES notation for (2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid?
The canonical SMILES for (2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid is O=C(O)[C@H](CCS)NC(F)(F)F.
What is the InChIKey of (2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid?
The InChIKey is YYXXULJLYJMRBD-VKHMYHEASA-N. The full InChI is InChI=1S/C5H8F3NO2S/c6-5(7,8)9-3(1-2-12)4(10)11/h3,9,12H,1-2H2,(H,10,11)/t3-/m0/s1.
What are the key properties of (2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid?
(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid has a molecular weight of 203.18 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid is sourced from PubChem (CID 54534650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).