3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid

C9H14F3NO4S — CID 120531700

IUPAC3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
SMILESCOCC(C)(NC(=O)CSCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO4S/c1-8(4-17-2,7(15)16)13-6(14)3-18-5-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCBGBUZLBKLLRBY-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.89
Rot. Bonds7

About 3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid

3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid (PubChem CID 120531700) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
PubChem CID120531700
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
SMILESCOCC(C)(NC(=O)CSCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO4S/c1-8(4-17-2,7(15)16)13-6(14)3-18-5-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCBGBUZLBKLLRBY-UHFFFAOYSA-N
XLogP0.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-(3,3-dimethylbutanoylamino)-3-methoxy-2-methylpropanoic acid
CID 115910285
2-[(2-ethoxyacetyl)amino]-3-methoxy-2-methylpropanoic acid
CID 115910312
2-(2,3-dimethylbutanoylamino)-3-methoxy-2-methylpropanoic acid
CID 115910298
3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid
CID 120532468
2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid
CID 120531841
2-[(2-butan-2-yloxyacetyl)amino]-3-methoxy-2-methylpropanoic acid
CID 120531922
2-(2,3-dimethylpentanoylamino)-3-methoxy-2-methylpropanoic acid
CID 120531855
2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid
CID 120519046
3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]propanoic acid
CID 120531851
2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid
CID 103925883
N-(1-methoxy-2-methylpropan-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 115624599
1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530428

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid (CID 120531700) is 3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid is COCC(C)(NC(=O)CSCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
The InChIKey is CBGBUZLBKLLRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-8(4-17-2,7(15)16)13-6(14)3-18-5-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid?
3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid has a molecular weight of 289.28 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 120531700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).