tert-butyl (2S)-1-[(3S)-3-{[(3S)-3-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutyl]amino}-4-(tert-butoxy)-4-oxobutyl]azetidine-2-carboxylate

• ChemBase ID: 163189
• Molecular Formular: C32H51N3O8
• Molecular Mass: 605.76264
• Monoisotopic Mass: 605.36761561
• SMILES: [C@H]1(CCN1CC[C@H](NCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)OC(C)(C)C)CCN[C@H](C(=O)OC(C)(C)C)CCN1CC[C@H]1C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C32H51N3O8/c1-30(2,3)41-26(36)23(16-19-35-20-17-25(35)28(38)43-32(7,8)9)33-18-15-24(27(37)42-31(4,5)6)34-29(39)40-21-22-13-11-10-12-14-22/h10-14,23-25,33H,15-21H2,1-9H3,(H,34,39)/t23-,24-,25-/m0/s1
• InChIKey: PTTVLGUWTOBRKJ-SDHOMARFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-1-[(3S)-3-{[(3S)-3-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutyl]amino}-4-(tert-butoxy)-4-oxobutyl]azetidine-2-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-1-[(3S)-3-{[(3S)-3-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutyl]amino}-4-(tert-butoxy)-4-oxobutyl]azetidine-2-carboxylate
• Synonyms: (2S,3'S,3''S)-N-[3-[3-tert-Butoxycarbonyl-3-benzyloxycarbonylamino(propylamino)]-3-tert-butoxycarbonylpropyl]azetidine-2-carboxylic Acid tert-Butyl Ester

Database IDs

• PubChem SID: 162257324
• PubChem CID: 71314345

CALCULATED PROPERTIES

• Acid pKa: 13.487719
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9343102
• LogD (pH = 7.4): 3.8310735
• Log P: 3.8691273
• Molar Refractivity: 162.1833 cm^3
• Polarizability: 64.76057 Å^3
• Polar Surface Area: 132.5 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil