3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid

C11H15NO4 — CID 102823266

IUPAC3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
SMILESCC(CO)(CO)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H15NO4/c1-11(6-13,7-14)12-9-4-2-3-8(5-9)10(15)16/h2-5,12-14H,6-7H2,1H3,(H,15,16)
InChIKeyLPJOYGNSRQEXTR-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.54
Rot. Bonds5

About 3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid

3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid (PubChem CID 102823266) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
PubChem CID102823266
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
SMILESCC(CO)(CO)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H15NO4/c1-11(6-13,7-14)12-9-4-2-3-8(5-9)10(15)16/h2-5,12-14H,6-7H2,1H3,(H,15,16)
InChIKeyLPJOYGNSRQEXTR-UHFFFAOYSA-N
XLogP0.54
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic 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-(trifluoromethylamino)benzoic acid;hydrofluoride
CID 70504722
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
3-(2-phenylethylamino)benzoic acid
CID 43139401
ethane;3-hydrazinylbenzoic acid
CID 142968377
3-(5-hydroxypentylamino)benzoic acid
CID 107319684
3-(3-methylbut-2-enylamino)benzoic acid
CID 25107134
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 102823238
3-(2-methylsulfinylethylamino)benzoic acid
CID 102823367

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid (CID 102823266) is 3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid is CC(CO)(CO)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid?
The InChIKey is LPJOYGNSRQEXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-11(6-13,7-14)12-9-4-2-3-8(5-9)10(15)16/h2-5,12-14H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid?
3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid is sourced from PubChem (CID 102823266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).