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

• ChemBase ID: 163217
• Molecular Formular: C24H34N2O7
• Molecular Mass: 462.53596
• Monoisotopic Mass: 462.23660144
• SMILES: [C@H]1(CCN1C(=O)C[C@H](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)CC(=O)N1CC[C@H]1C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C24H34N2O7/c1-23(2,3)32-20(28)17(25-22(30)31-15-16-10-8-7-9-11-16)14-19(27)26-13-12-18(26)21(29)33-24(4,5)6/h7-11,17-18H,12-15H2,1-6H3,(H,25,30)/t17-,18-/m0/s1
• InChIKey: XXDZPOFHAISDCM-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-1-[(3S)-3-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanoyl]azetidine-2-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-1-[(3S)-3-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanoyl]azetidine-2-carboxylate
• Synonyms: [S-(R*,R*)]-2-[(1,1-Dimethylethoxy)carbonyl]-γ-oxo-α-[[(phenylmethoxy)carbonyl]amino]-1-azetidinebutanoic Acid 1,1-Dimethylethyl Ester; tert-Butyl L-N-(3-Benzyloxycarbonylamino-3-(S)-tert-butylcarboxy-1-oxopropyl-azetidine-2-carboxylate

Database IDs

• CAS Number: 201283-53-6
• PubChem SID: 162257352
• PubChem CID: 10972615

CALCULATED PROPERTIES

• Acid pKa: 13.321987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5605788
• LogD (pH = 7.4): 2.5605786
• Log P: 2.560579
• Molar Refractivity: 119.704 cm^3
• Polarizability: 47.45521 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid