(2S)-2-amino-3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propanoic acid

• ChemBase ID: 58851
• Molecular Formular: C9H7F4NO3
• Molecular Mass: 253.1503928
• Monoisotopic Mass: 253.03620597
• SMILES: C(=O)([C@@H](N)Cc1c(c(c(O)c(c1F)F)F)F)O
• Canonical SMILES: OC(=O)[C@H](Cc1c(F)c(F)c(c(c1F)F)O)N
• InChI: InChI=1S/C9H7F4NO3/c10-4-2(1-3(14)9(16)17)5(11)7(13)8(15)6(4)12/h3,15H,1,14H2,(H,16,17)/t3-/m0/s1
• InChIKey: KFUSMUNGVKVABM-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propanoic acid
• Synonyms: 2,3,5,6-Tetrafluorotyrosine

Database IDs

• MDL Number: MFCD18664514
• PubChem SID: 162063614
• PubChem CID: 53992481

CALCULATED PROPERTIES

• Acid pKa: 0.62528807
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1049483
• LogD (pH = 7.4): -2.3998308
• Log P: -0.91985023
• Molar Refractivity: 47.9628 cm^3
• Polarizability: 17.911482 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%