2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid

C13H13F3N2O4S — CID 120522609

IUPAC2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)CSCC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O4S/c14-13(15,16)7-23-6-10(19)18-9-3-1-8(2-4-9)12(22)17-5-11(20)21/h1-4H,5-7H2,(H,17,22)(H,18,19)(H,20,21)
InChIKeyOYENAGCUIIZYIJ-UHFFFAOYSA-N
MW350.32 g/mol
LogP1.74
Rot. Bonds7

About 2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 120522609) has the molecular formula C13H13F3N2O4S and a molecular weight of 350.32 g/mol. Its IUPAC name is 2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid
PubChem CID120522609
Molecular FormulaC13H13F3N2O4S
Molecular Weight350.32 g/mol
Exact Mass350.05
IUPAC Name2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(NC(=O)CSCC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O4S/c14-13(15,16)7-23-6-10(19)18-9-3-1-8(2-4-9)12(22)17-5-11(20)21/h1-4H,5-7H2,(H,17,22)(H,18,19)(H,20,21)
InChIKeyOYENAGCUIIZYIJ-UHFFFAOYSA-N
XLogP1.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic 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

2-[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120537754
2-[2-[4-(ethylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569378
2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
CID 45435057
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
2-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]acetic acid
CID 108796240
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120530659
2-[[4-(3-cyclobutylpropanoylamino)benzoyl]amino]acetic acid
CID 120522605
2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid
CID 119220461
2-[[4-(dimethylcarbamoylamino)benzoyl]amino]acetic acid
CID 61196082
4-methyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 770701

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid (CID 120522609) is 2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(NC(=O)CSCC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid?
The InChIKey is OYENAGCUIIZYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4S/c14-13(15,16)7-23-6-10(19)18-9-3-1-8(2-4-9)12(22)17-5-11(20)21/h1-4H,5-7H2,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid?
2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 350.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 120522609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).