tert-butyl (2S)-1-[(3S)-3-[(3R)-3-(acetyloxy)-4-methoxy-4-oxobutanamido]-4-(tert-butoxy)-4-oxobutanoyl]azetidine-2-carboxylate

• ChemBase ID: 163195
• Molecular Formular: C23H36N2O10
• Molecular Mass: 500.53934
• Monoisotopic Mass: 500.23699536
• SMILES: C1CN([C@@H]1C(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)C[C@@H](OC(=O)C)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@H](OC(=O)C)CC(=O)N[C@H](C(=O)OC(C)(C)C)CC(=O)N1CC[C@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H36N2O10/c1-13(26)33-16(21(31)32-8)12-17(27)24-14(19(29)34-22(2,3)4)11-18(28)25-10-9-15(25)20(30)35-23(5,6)7/h14-16H,9-12H2,1-8H3,(H,24,27)/t14-,15-,16+/m0/s1
• InChIKey: LQRHWAIDWDZGBA-HRCADAONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-1-[(3S)-3-[(3R)-3-(acetyloxy)-4-methoxy-4-oxobutanamido]-4-(tert-butoxy)-4-oxobutanoyl]azetidine-2-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-1-[(3S)-3-[(3R)-3-(acetyloxy)-4-methoxy-4-oxobutanamido]-4-(tert-butoxy)-4-oxobutanoyl]azetidine-2-carboxylate
• Synonyms: (αS,2S)-α-[[(3S)-3-(Acetyloxy)-4-methoxy-1,4-dioxobutyl]amino]-2-[(1,1-dimethylethoxy)carbonyl]-γ-oxo-1-azetidinebutanoic Acid 1,1-Dimethylethyl Ester; (2S,3S,3''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tert-butoxycarbonylpropanoyl]azetidine-2-carboxylic Acid tert-butyl Ester

Database IDs

• CAS Number: 201283-56-9
• PubChem SID: 162257330
• PubChem CID: 29975148

CALCULATED PROPERTIES

• Acid pKa: 12.118802
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08646165
• LogD (pH = 7.4): -0.086468905
• Log P: -0.08646155
• Molar Refractivity: 119.6199 cm^3
• Polarizability: 48.095207 Å^3
• Polar Surface Area: 154.61 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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