2-(2-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido)acetamido]acetamido}-3-phenylpropanamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 105503
• Molecular Formular: C32H43N5O9S
• Molecular Mass: 673.77692
• Monoisotopic Mass: 673.27814898
• SMILES: CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H43N5O9S/c1-32(2,3)46-31(45)37-24(17-21-10-12-22(38)13-11-21)28(41)34-18-26(39)33-19-27(40)35-25(16-20-8-6-5-7-9-20)29(42)36-23(30(43)44)14-15-47-4/h5-13,23-25,38H,14-19H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)(H,37,45)(H,43,44)
• InChIKey: OXPQHPVFIVMOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido)acetamido]acetamido}-3-phenylpropanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{2-[2-(2-{2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanamido}acetamido)acetamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid
• Synonyms: Boc-Tyr-Gly-Gly-Phe-Met; N-α-t-BOC-(Met5)-ENKEPHALIN

Database IDs

• PubChem SID: 162105894
• PubChem CID: 13890420

CALCULATED PROPERTIES

• Acid pKa: 3.91291
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -0.3029986
• LogD (pH = 7.4): -1.9199731
• Log P: 1.2902974
• Molar Refractivity: 173.8797 cm^3
• Polarizability: 67.798744 Å^3
• Polar Surface Area: 212.26 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02190441

(Boc-Tyr-Gly-Gly-Phe-Met)