3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid

C11H10FNO5S — CID 104569376

IUPAC3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
SMILESO=C(O)CSCC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H10FNO5S/c12-7-2-1-6(11(17)18)3-8(7)13-9(14)4-19-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyWIPYONARMWYZAJ-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.28
Rot. Bonds6

About 3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid

3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid (PubChem CID 104569376) has the molecular formula C11H10FNO5S and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
PubChem CID104569376
Molecular FormulaC11H10FNO5S
Molecular Weight287.27 g/mol
Exact Mass287.03
IUPAC Name3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
SMILESO=C(O)CSCC(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H10FNO5S/c12-7-2-1-6(11(17)18)3-8(7)13-9(14)4-19-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyWIPYONARMWYZAJ-UHFFFAOYSA-N
XLogP1.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic 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

4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
CID 113427708
4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79260480
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2732308
3-(3-chloropropanoylamino)-4-fluorobenzoic acid
CID 43700942
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746
3-(5-bromopentanoylamino)-4-fluorobenzoic acid
CID 107908999
4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid
CID 120522305
3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 114231235
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid (CID 104569376) is 3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid is O=C(O)CSCC(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid?
The InChIKey is WIPYONARMWYZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO5S/c12-7-2-1-6(11(17)18)3-8(7)13-9(14)4-19-5-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid?
3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid has a molecular weight of 287.27 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 104569376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).