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

• ChemBase ID: 163197
• Molecular Formular: C23H40N2O8
• Molecular Mass: 472.5723
• Monoisotopic Mass: 472.27846625
• SMILES: [C@H]1(CCN1CC[C@H](NCC[C@@H](C(=O)OC)OC(=O)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H](OC(=O)C)CCN[C@H](C(=O)OC(C)(C)C)CCN1CC[C@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H40N2O8/c1-15(26)31-18(21(29)30-8)9-12-24-16(19(27)32-22(2,3)4)10-13-25-14-11-17(25)20(28)33-23(5,6)7/h16-18,24H,9-14H2,1-8H3/t16-,17-,18-/m0/s1
• InChIKey: SVKGSFNQTDXHLR-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-1-[(3S)-3-{[(3S)-3-(acetyloxy)-4-methoxy-4-oxobutyl]amino}-4-(tert-butoxy)-4-oxobutyl]azetidine-2-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-1-[(3S)-3-{[(3S)-3-(acetyloxy)-4-methoxy-4-oxobutyl]amino}-4-(tert-butoxy)-4-oxobutyl]azetidine-2-carboxylate
• Synonyms: (αS,2S)-α-[[(3S)-3-(Acetyloxy)-4-methoxy-4-oxobutyl]amino]-2-[(1,1-dimethylethoxy)carbonyl]-1-azetidinebutanoic Acid 1,1-Dimethylethyl Ester; (2S,3S,3''S)-N-[3-(3-acetoxy-3-methoxycarbonylpropanamino)-3-tert-butoxycarbonylpropanyl]azetidine-2-carboxylic Acid tert-Butyl Ester

Database IDs

• CAS Number: 344299-89-4
• PubChem SID: 162257332
• PubChem CID: 10928828

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23434326
• LogD (pH = 7.4): 1.1595951
• Log P: 1.200564
• Molar Refractivity: 120.1917 cm^3
• Polarizability: 48.56696 Å^3
• Polar Surface Area: 120.47 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Semi-Solid