2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid

C7H10F3NO3S — CID 115731360

IUPAC2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
SMILESCC(CNC(=O)CSC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO3S/c1-4(6(13)14)2-11-5(12)3-15-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyNETNEBLGKKWERH-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.08
Rot. Bonds5

About 2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid

2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid (PubChem CID 115731360) has the molecular formula C7H10F3NO3S and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
PubChem CID115731360
Molecular FormulaC7H10F3NO3S
Molecular Weight245.22 g/mol
Exact Mass245.03
IUPAC Name2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
SMILESCC(CNC(=O)CSC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO3S/c1-4(6(13)14)2-11-5(12)3-15-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyNETNEBLGKKWERH-UHFFFAOYSA-N
XLogP1.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-aminoacetyl)amino]-2-methylpropanoic acid
CID 62675013
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
3-[(3-amino-3-methylbutanoyl)amino]-2-methylpropanoic acid
CID 64678333
2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 62669013
4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid
CID 115923960
3-[(2-methoxyacetyl)amino]-2-methylpropanoic acid
CID 62676002
2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid
CID 79272524
N-[3-(methylamino)propyl]-2-(trifluoromethylsulfanyl)acetamide;hydrochloride
CID 119430355
2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 115731477
3-[[2-(cyclopropylmethylamino)acetyl]amino]-2-methylpropanoic acid
CID 62675197
2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 62671162
3-[(2-ethoxyacetyl)amino]-2-methylpropanoic acid
CID 62675487

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid (CID 115731360) is 2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid is CC(CNC(=O)CSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
The InChIKey is NETNEBLGKKWERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3S/c1-4(6(13)14)2-11-5(12)3-15-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid has a molecular weight of 245.22 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 115731360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).