Metabolite 4-aminobenzoyl-(beta)-alanine
- Name
- 4-aminobenzoyl-(beta)-alanine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- AB85LJQ945
- CAS number
- Not Available
- Weight
- Average: 208.2139
Monoisotopic: 208.08479226 - Chemical Formula
- C10H12N2O3
- InChI Key
- VHAXWROFYVPXMZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)
- IUPAC Name
- 3-[(4-aminophenyl)formamido]propanoic acid
- SMILES
- NC1=CC=C(C=C1)C(=O)NCCC(O)=O
- Reactions
- Balsalazide 4-aminobenzoyl-(beta)-alanine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.2554719 predictedDarkChem Lite v0.1.0 [M-H]- 157.1618719 predictedDarkChem Lite v0.1.0 [M-H]- 142.82439 predictedDeepCCS 1.0 (2019) [M+H]+ 158.4866719 predictedDarkChem Lite v0.1.0 [M+H]+ 158.4285719 predictedDarkChem Lite v0.1.0 [M+H]+ 145.61942 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.7291719 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.3654719 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.71983 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060757
- ChemSpider
- 628110
- ChEBI
- 174044
- ZINC
- ZINC000000120074
- Predicted Properties
Property Value Source Water Solubility 2.2 mg/mL ALOGPS logP -0.33 ALOGPS logP -0.57 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 2.93 Chemaxon pKa (Strongest Basic) 4.39 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.42 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 55.52 m3·mol-1 Chemaxon Polarizability 21.3 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon