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

• ChemBase ID: 163190
• Molecular Formular: C24H36N2O6
• Molecular Mass: 448.55244
• Monoisotopic Mass: 448.25733688
• SMILES: [C@H]1(CCN1CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C([C@@H](NC(=O)OCc1ccccc1)CCN1CC[C@H]1C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C24H36N2O6/c1-23(2,3)31-20(27)18(25-22(29)30-16-17-10-8-7-9-11-17)12-14-26-15-13-19(26)21(28)32-24(4,5)6/h7-11,18-19H,12-16H2,1-6H3,(H,25,29)/t18-,19-/m0/s1
• InChIKey: OIZVWYXDGFZLKP-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-1-[(3S)-3-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutyl]azetidine-2-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-1-[(3S)-3-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutyl]azetidine-2-carboxylate
• Synonyms: (αS,2S)-2-[(1,1-Dimethylethoxy)carbonyl]-α-[[(phenylmethoxy)carbonyl]amino]-1-azetidinebutanoic Acid 1,1-Dimethylethyl Ester; (2S,3'S)-N-[3-t-Butoxycarbonyl-3-benzyloxycarbonylamino-propyl]]azetidine-2-carboxylic Acid, t-Butyl Ester

Database IDs

• CAS Number: 1235453-07-2
• PubChem SID: 162257325
• PubChem CID: 50922876

CALCULATED PROPERTIES

• Acid pKa: 13.504336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9958258
• LogD (pH = 7.4): 3.278663
• Log P: 3.2837777
• Molar Refractivity: 120.1889 cm^3
• Polarizability: 47.726917 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil