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

• ChemBase ID: 132623
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: O=C(C(Cc1ccc(cc1)O)N)NC(C(=O)O)C
• InChI: InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)
• InChIKey: NLKUJNGEGZDXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanoic acid
• IUPAC Traditional name: 2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanoic acid
• Synonyms: Tyr-Ala

Database IDs

• CAS Number: 730-08-5
• MDL Number: MFCD00020398
• PubChem SID: 162226900; 24900258
• PubChem CID: 4078684

CALCULATED PROPERTIES

• Acid pKa: 3.549346
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.027709
• LogD (pH = 7.4): -2.1109958
• Log P: -2.0276337
• Molar Refractivity: 64.3946 cm^3
• Polarizability: 25.278675 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 5
• 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
• Storage Temperature: -20°C