tert-butyl 2-{2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido]acetamido}acetate

• ChemBase ID: 180652
• Molecular Formular: C22H33N3O7
• Molecular Mass: 451.51332
• Monoisotopic Mass: 451.23185041
• SMILES: C(=O)(N[C@@H](C(=O)NCC(=O)NCC(=O)OC(C)(C)C)Cc1ccc(cc1)O)OC(C)(C)C
• Canonical SMILES: O=C(NCC(=O)OC(C)(C)C)CNC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H33N3O7/c1-21(2,3)31-18(28)13-23-17(27)12-24-19(29)16(25-20(30)32-22(4,5)6)11-14-7-9-15(26)10-8-14/h7-10,16,26H,11-13H2,1-6H3,(H,23,27)(H,24,29)(H,25,30)/t16-/m1/s1
• InChIKey: XAWIUNFUPFQLNY-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanamido]acetamido}acetate
• IUPAC Traditional name: tert-butyl 2-{2-[(2R)-2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanamido]acetamido}acetate

Database IDs

• PubChem SID: 164236562
• PubChem CID: 16395027

CALCULATED PROPERTIES

• Acid pKa: 9.502446
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.2553915
• LogD (pH = 7.4): 1.2520386
• Log P: 1.2554344
• Molar Refractivity: 116.1519 cm^3
• Polarizability: 45.581177 Å^3
• Polar Surface Area: 143.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds