2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid

C13H16FNO4S — CID 116686667

IUPAC2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(C)(C)OC(=O)CSc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H16FNO4S/c1-13(2,3)19-9(16)6-20-8-5-4-7(14)11(15)10(8)12(17)18/h4-5H,6,15H2,1-3H3,(H,17,18)
InChIKeyXZKKHPUPUGPFRJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.54
Rot. Bonds4

About 2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid

2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 116686667) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID116686667
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(C)(C)OC(=O)CSc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H16FNO4S/c1-13(2,3)19-9(16)6-20-8-5-4-7(14)11(15)10(8)12(17)18/h4-5H,6,15H2,1-3H3,(H,17,18)
InChIKeyXZKKHPUPUGPFRJ-UHFFFAOYSA-N
XLogP2.54
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic 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-amino-3-fluoro-6-pentylsulfanylbenzoic acid
CID 107747219
tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 116687870
tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
2-amino-6-(2,5-difluorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83206624
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116687408
ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
CID 116687422
tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536944
tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate
CID 116687775
tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 114865294
tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate
CID 68960105
2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 83207069

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid (CID 116686667) is 2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid is CC(C)(C)OC(=O)CSc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is XZKKHPUPUGPFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-13(2,3)19-9(16)6-20-8-5-4-7(14)11(15)10(8)12(17)18/h4-5H,6,15H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid?
2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 116686667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).