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

• ChemBase ID: 102829
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)N
• InChI: InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)
• InChIKey: JAQGKXUEKGKTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1050-28-8
• PubChem SID: 162088769
• PubChem CID: 5057430

CALCULATED PROPERTIES

• Acid pKa: 3.4151516
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.6746099
• LogD (pH = 7.4): -0.76228005
• Log P: -0.6753521
• Molar Refractivity: 90.9945 cm^3
• Polarizability: 35.45356 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02103196

Crystalline