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

• ChemBase ID: 105071
• Molecular Formular: C54H56N6O13
• Molecular Mass: 997.05484
• Monoisotopic Mass: 996.39053588
• SMILES: NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C54H56N6O13/c55-43(25-31-1-13-37(61)14-2-31)49(67)56-44(26-32-3-15-38(62)16-4-32)50(68)57-45(27-33-5-17-39(63)18-6-33)51(69)58-46(28-34-7-19-40(64)20-8-34)52(70)59-47(29-35-9-21-41(65)22-10-35)53(71)60-48(54(72)73)30-36-11-23-42(66)24-12-36/h1-24,43-48,61-66H,25-30,55H2,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,72,73)
• InChIKey: JUUZKZKBBSFAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanamido)-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanamido)-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: Hexa-L-tyrosine; Tyr-Tyr-Tyr-Tyr-Tyr-Tyr; TYR-TYR-TYR-TYR-TYR-TYR

Database IDs

• CAS Number: 6934-38-9
• MDL Number: MFCD00133897
• PubChem SID: 24899991; 162092519
• PubChem CID: 3645460

CALCULATED PROPERTIES

• Acid pKa: 3.349365
• H Acceptors: 14
• H Donor: 13
• LogD (pH = 5.5): 2.590786
• LogD (pH = 7.4): 2.4210417
• Log P: 2.5868528
• Molar Refractivity: 266.5837 cm^3
• Polarizability: 103.22101 Å^3
• Polar Surface Area: 330.2 Å^2
• Rotatable Bonds: 23
• 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

Product Information

• Purity: ≥98% (HPLC); 90%
• Compostion: Peptide content, >60%

DETAILS

MP Biomedicals - 02158338

(Hexa-L-tyrosine)
Purity: 90%