(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid; sulfuric acid

• ChemBase ID: 110204
• Molecular Formular: C10H14N2O7S
• Molecular Mass: 306.29236
• Monoisotopic Mass: 306.0521718
• SMILES: OS(=O)(=O)O.N[C@@H](CC(=O)c1ccccc1N)C(=O)O
• Canonical SMILES: OS(=O)(=O)O.OC(=O)[C@H](CC(=O)c1ccccc1N)N
• InChI: InChI=1S/C10H12N2O3.H2O4S/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15;1-5(2,3)4/h1-4,8H,5,11-12H2,(H,14,15);(H2,1,2,3,4)/t8-;/m0./s1
• InChIKey: KAXRWMOLNJZCEW-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid; sulfuric acid
• IUPAC Traditional name: alanine, 3-anthraniloyl-, DL-; sulfuric acid; L-kynurenine; sulfuric acid
• Synonyms: L-KYNURENINE SULFATE; β-Anthraniloyl-L-alanine; L-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid; L-Kynurenine sulfate salt

Database IDs

• CAS Number: 16055-80-4
• MDL Number: MFCD00039104
• PubChem SID: 162096393; 24896233
• PubChem CID: 161165

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

Physical Property

• Apperance: light yellow crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 05214104

MP Biomedicals Rare Chemical collection

Sigma Aldrich - K3750

Biochem/physiol Actions
Key intermediate in the breakdown pathway of tryptophan.