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

• ChemBase ID: 133503
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c1ccc(cc1)CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: O=C(C(Cc1ccc(cc1)O)N)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O4/c19-15(10-13-6-8-14(21)9-7-13)17(22)20-16(18(23)24)11-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11,19H2,(H,20,22)(H,23,24)
• InChIKey: CGWAPUBOXJWXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17355-11-2
• MDL Number: MFCD00037255
• PubChem SID: 162227780; 24900270
• PubChem CID: 3421919

CALCULATED PROPERTIES

• Acid pKa: 3.6449242
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.371727
• LogD (pH = 7.4): -0.45405263
• Log P: -0.37098312
• Molar Refractivity: 89.0136 cm^3
• Polarizability: 34.827168 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 7
• 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