3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid

C12H12F3NO4S — CID 43242007

IUPAC3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)c1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H12F3NO4S/c1-6(17)9(11(19)20)16-10(18)7-2-4-8(5-3-7)21-12(13,14)15/h2-6,9,17H,1H3,(H,16,18)(H,19,20)
InChIKeyUARSFFYSWADULX-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.86
Rot. Bonds5

About 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid

3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid (PubChem CID 43242007) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid
PubChem CID43242007
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)c1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H12F3NO4S/c1-6(17)9(11(19)20)16-10(18)7-2-4-8(5-3-7)21-12(13,14)15/h2-6,9,17H,1H3,(H,16,18)(H,19,20)
InChIKeyUARSFFYSWADULX-UHFFFAOYSA-N
XLogP1.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-Benzoyl-L-threonine methyl ester
CID 736181
(S)-3-Hydroxy-2-(4-sulfamoyl-benzoylamino)-propionic acid
CID 44295620
(2S,3R)-3-Hydroxy-2-(4-sulfamoyl-benzoylamino)-butyric acid
CID 44295943
(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 122185687
Benzoylthreonine
CID 101114
methyl (2R,3S)-2-benzamido-3-hydroxybutanoate
CID 4455054
3-Hydroxy-2-[(4-sulfamoylbenzoyl)amino]butanoic acid
CID 44368252
3-Hydroxy-2-[(4-sulfamoylbenzoyl)amino]propanoic acid
CID 44368253
3-Hydroxy-2-[2-(4-sulfamoyl-benzoylamino)-acetylamino]-butyric acid
CID 44368403
3-Hydroxy-2-{2-[2-(4-sulfamoyl-benzoylamino)-acetylamino]-acetylamino}-butyric acid
CID 73345534
3-Hydroxy-2-(2-{2-[2-(4-sulfamoyl-benzoylamino)-acetylamino]-acetylamino}-acetylamino)-butyric acid
CID 73350140
(2S)-2-((4-fluorophenyl)formamido)-3-hydroxypropanoic acid
CID 29897711

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid (CID 43242007) is 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid is CC(O)C(NC(=O)c1ccc(SC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid?
The InChIKey is UARSFFYSWADULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-6(17)9(11(19)20)16-10(18)7-2-4-8(5-3-7)21-12(13,14)15/h2-6,9,17H,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid?
3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid has a molecular weight of 323.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 43242007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).