methyl 2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 133107
• Molecular Formular: C28H31N3O7
• Molecular Mass: 521.56164
• Monoisotopic Mass: 521.21620035
• SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: COC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C28H31N3O7/c1-38-28(37)25(16-19-6-12-22(34)13-7-19)31-27(36)24(15-18-4-10-21(33)11-5-18)30-26(35)23(29)14-17-2-8-20(32)9-3-17/h2-13,23-25,32-34H,14-16,29H2,1H3,(H,30,35)(H,31,36)
• InChIKey: UXCUYXDJYCOPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanoate
• Synonyms: Tyr-Tyr-Tyr Methyl ester

Database IDs

• CAS Number: 53566-70-4
• MDL Number: MFCD00056682
• PubChem SID: 162227384; 24899974
• PubChem CID: 4994363

CALCULATED PROPERTIES

• Acid pKa: 9.040322
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.38145304
• LogD (pH = 7.4): 2.0457737
• Log P: 2.32667
• Molar Refractivity: 139.6609 cm^3
• Polarizability: 54.47938 Å^3
• Polar Surface Area: 171.21 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

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