(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid

C9H13F3O4S2 — CID 18655130

IUPAC(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](CSCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3O4S2/c1-5(2-17)8(15)16-6(7(13)14)3-18-4-9(10,11)12/h5-6,17H,2-4H2,1H3,(H,13,14)/t5-,6+/m1/s1
InChIKeyYYVKAZFKLHKCKV-RITPCOANSA-N
MW306.33 g/mol
LogP1.84
Rot. Bonds7

About (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid

(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid (PubChem CID 18655130) has the molecular formula C9H13F3O4S2 and a molecular weight of 306.33 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
PubChem CID18655130
Molecular FormulaC9H13F3O4S2
Molecular Weight306.33 g/mol
Exact Mass306.02
IUPAC Name(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](CSCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3O4S2/c1-5(2-17)8(15)16-6(7(13)14)3-18-4-9(10,11)12/h5-6,17H,2-4H2,1H3,(H,13,14)/t5-,6+/m1/s1
InChIKeyYYVKAZFKLHKCKV-RITPCOANSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-Carboxy-2-(methylthio)ethyl (2S)-3-mercapto-2-methylpropanoic acid
CID 132282
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid
CID 9971703
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid
CID 10106997
(2R)-3-cyclopentylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 10334542
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
CID 18655163
2-[(2R)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
CID 88136255
2-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid
CID 88137077
2(R)-(3-(Acetylthio)-2(S)-methyl-1-oxopropoxy)-3-(methylthio)propanoic acid
CID 10265674
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid
CID 10337106
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid
CID 10447999
(2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655131
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid
CID 18655136

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid (CID 18655130) is (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid is C[C@H](CS)C(=O)O[C@@H](CSCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid?
The InChIKey is YYVKAZFKLHKCKV-RITPCOANSA-N. The full InChI is InChI=1S/C9H13F3O4S2/c1-5(2-17)8(15)16-6(7(13)14)3-18-4-9(10,11)12/h5-6,17H,2-4H2,1H3,(H,13,14)/t5-,6+/m1/s1.
What are the key properties of (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid?
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid has a molecular weight of 306.33 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-(2,2,2-trifluoroethylsulfanyl)propanoic acid is sourced from PubChem (CID 18655130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).