(2R)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

• ChemBase ID: 133083
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1ccc(c(c1)C(=O)C[C@H](C(=O)O)N)N
• Canonical SMILES: OC(=O)[C@@H](CC(=O)c1ccccc1N)N
• InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1
• InChIKey: YGPSJZOEDVAXAB-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: (2R)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
• Synonyms: β-Anthraniloyl-D-alanine; D-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid; D-Kynurenine

Database IDs

• CAS Number: 13441-51-5
• MDL Number: MFCD00133224
• PubChem SID: 24896220; 162227360
• PubChem CID: 1152206

CALCULATED PROPERTIES

• Acid pKa: 1.1930897
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9095553
• LogD (pH = 7.4): -1.9180446
• Log P: -1.9081919
• Molar Refractivity: 55.0502 cm^3
• Polarizability: 20.958498 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter