tert-butyl 3-(2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetamido)propanoate

• ChemBase ID: 163468
• Molecular Formular: C22H39N3O8
• Molecular Mass: 473.56036
• Monoisotopic Mass: 473.27371522
• SMILES: C(CNC(=O)C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H39N3O8/c1-20(2,3)31-14(26)10-12-23-17(28)16(25-19(30)33-22(7,8)9)18(29)24-13-11-15(27)32-21(4,5)6/h16H,10-13H2,1-9H3,(H,23,28)(H,24,29)(H,25,30)
• InChIKey: ZZJPAWMFMQVAOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}acetamido)propanoate
• IUPAC Traditional name: tert-butyl 3-(2-{[3-(tert-butoxy)-3-oxopropyl]carbamoyl}-2-[(tert-butoxycarbonyl)amino]acetamido)propanoate
• Synonyms: N-tert-Butyloxycarbonyl Aminomalamido-N,N'-propionic Acid di-tert-Butyl Diester

Database IDs

• PubChem SID: 162257603
• PubChem CID: 71314444

CALCULATED PROPERTIES

• Acid pKa: 13.080176
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0021063
• LogD (pH = 7.4): 1.0021055
• Log P: 1.0021063
• Molar Refractivity: 119.0117 cm^3
• Polarizability: 47.255314 Å^3
• Polar Surface Area: 149.13 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator