2-amino-3-hydroxy-2-[(4-hydroxyphenyl)methyl]propanoic acid

• ChemBase ID: 133082
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1cc(ccc1CC(CO)(C(=O)O)N)O
• Canonical SMILES: OCC(C(=O)O)(Cc1ccc(cc1)O)N
• InChI: InChI=1S/C10H13NO4/c11-10(6-12,9(14)15)5-7-1-3-8(13)4-2-7/h1-4,12-13H,5-6,11H2,(H,14,15)
• InChIKey: KQAABALABGCGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxy-2-[(4-hydroxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-hydroxy-2-[(4-hydroxyphenyl)methyl]propanoic acid
• Synonyms: α-Hydroxymethyl-L-tyrosine; (+)-α-Hydroxymethyl tyrosine; (R)-α-(Hydroxymethyl)tyrosine; α-Hydroxymethyl-D-tyrosine; (-)-α-(Hydroxymethyl)tyrosine; (S)-α-(Hydroxymethyl)tyrosine

Database IDs

• CAS Number: 69980-45-6; 134309-86-7
• MDL Number: MFCD00133806; MFCD00133797
• PubChem SID: 162227359; 24895540; 24895534
• PubChem CID: 4063569

CALCULATED PROPERTIES

• Acid pKa: 1.8856051
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.1025414
• LogD (pH = 7.4): -2.112497
• Log P: -2.1026425
• Molar Refractivity: 53.3542 cm^3
• Polarizability: 21.00294 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C