3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid

C12H16FNO3 — CID 79245827

IUPAC3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
SMILESCC(C)[C@@H](CO)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H16FNO3/c1-7(2)11(6-15)14-10-4-3-8(12(16)17)5-9(10)13/h3-5,7,11,14-15H,6H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyIGNMHFRSPRVWCA-LLVKDONJSA-N
MW241.26 g/mol
LogP1.95
Rot. Bonds5

About 3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid

3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid (PubChem CID 79245827) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
PubChem CID79245827
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
SMILESCC(C)[C@@H](CO)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H16FNO3/c1-7(2)11(6-15)14-10-4-3-8(12(16)17)5-9(10)13/h3-5,7,11,14-15H,6H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyIGNMHFRSPRVWCA-LLVKDONJSA-N
XLogP1.95
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
CID 79250551
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
3-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 55107408
2-(2-fluoroanilino)-3-methylbutan-1-ol
CID 61317704
3-fluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 62710157
3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 62711373
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid
CID 55108031
3-fluoro-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195091
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79250086
3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
CID 106348582

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid (CID 79245827) is 3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid is CC(C)[C@@H](CO)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid?
The InChIKey is IGNMHFRSPRVWCA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-7(2)11(6-15)14-10-4-3-8(12(16)17)5-9(10)13/h3-5,7,11,14-15H,6H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of 3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid?
3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid is sourced from PubChem (CID 79245827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).