4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid

C11H12BrNO5 — CID 171900309

IUPAC4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
SMILESNC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H12BrNO5/c12-7-3-5(11(17)18)1-2-6(7)10(16)8(14)4-9(13)15/h1-3,8,10,14,16H,4H2,(H2,13,15)(H,17,18)
InChIKeyGQSPMGJKARQTPI-UHFFFAOYSA-N
MW318.12 g/mol
LogP0.42
Rot. Bonds5

About 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid

4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid (PubChem CID 171900309) has the molecular formula C11H12BrNO5 and a molecular weight of 318.12 g/mol. Its IUPAC name is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid.

Molecular Properties

Compound Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
PubChem CID171900309
Molecular FormulaC11H12BrNO5
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
SMILESNC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H12BrNO5/c12-7-3-5(11(17)18)1-2-6(7)10(16)8(14)4-9(13)15/h1-3,8,10,14,16H,4H2,(H2,13,15)(H,17,18)
InChIKeyGQSPMGJKARQTPI-UHFFFAOYSA-N
XLogP0.42
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic 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-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid
CID 171875227
4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanamide
CID 171900253
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid
CID 171900114
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
CID 171867229
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487
3-bromo-4-pentan-3-ylbenzoic acid
CID 83844939
4-(2-bromo-4-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878756
3,4-dihydroxy-4-naphthalen-1-ylbutanamide
CID 171899361
4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide
CID 171900337

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid?
The IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid (CID 171900309) is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid.
What is the SMILES notation for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid?
The canonical SMILES for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid is NC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid?
The InChIKey is GQSPMGJKARQTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5/c12-7-3-5(11(17)18)1-2-6(7)10(16)8(14)4-9(13)15/h1-3,8,10,14,16H,4H2,(H2,13,15)(H,17,18).
What are the key properties of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid?
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid has a molecular weight of 318.12 g/mol, XLogP of 0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid is sourced from PubChem (CID 171900309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).