2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanamido)-4-carbamoylbutanamido]-5-(tert-butoxy)-5-oxopentanoic acid

• ChemBase ID: 181165
• Molecular Formular: C30H44N4O11
• Molecular Mass: 636.69056
• Monoisotopic Mass: 636.30065825
• SMILES: C(=O)(NC(C(=O)NC(C(=O)O)CCC(=O)OC(C)(C)C)CCC(=O)N)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: NC(=O)CCC(C(=O)NC(C(=O)O)CCC(=O)OC(C)(C)C)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H44N4O11/c1-29(2,3)44-23(36)15-13-20(27(40)41)33-25(38)19(12-14-22(31)35)32-26(39)21(16-24(37)45-30(4,5)6)34-28(42)43-17-18-10-8-7-9-11-18/h7-11,19-21H,12-17H2,1-6H3,(H2,31,35)(H,32,39)(H,33,38)(H,34,42)(H,40,41)
• InChIKey: XPPVPEBAMOGLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanamido)-4-carbamoylbutanamido]-5-(tert-butoxy)-5-oxopentanoic acid
• IUPAC Traditional name: 2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanamido)-4-carbamoylbutanamido]-5-(tert-butoxy)-5-oxopentanoic acid

Database IDs

• PubChem SID: 164237075
• PubChem CID: 3348196

CALCULATED PROPERTIES

• Acid pKa: 3.7881763
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.95811
• LogD (pH = 7.4): -2.512271
• Log P: 0.755513
• Molar Refractivity: 157.3599 cm^3
• Polarizability: 62.32753 Å^3
• Polar Surface Area: 229.52 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds