2,5-dioxopyrrolidin-1-yl (2S,3R)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 139216
• Molecular Formular: C20H26N2O7
• Molecular Mass: 406.42964
• Monoisotopic Mass: 406.17400118
• SMILES: C[C@H]([C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)OCc1ccccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C20H26N2O7/c1-13(27-12-14-8-6-5-7-9-14)17(21-19(26)28-20(2,3)4)18(25)29-22-15(23)10-11-16(22)24/h5-9,13,17H,10-12H2,1-4H3,(H,21,26)/t13-,17+/m1/s1
• InChIKey: SNEHQGZSMYSVFT-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2S,3R)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2S,3R)-3-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]butanoate
• Synonyms: Boc-O-benzyl-L-threonine hydroxysuccinimide ester; Boc-Thr(Bzl)-OSu; Boc-O-苄基-L-苏氨酸羟基琥珀酰亚胺酯

Database IDs

• CAS Number: 32886-43-4
• MDL Number: MFCD00037905
• Beilstein Number: 5778208
• PubChem SID: 24849067; 162233464
• PubChem CID: 12879029

CALCULATED PROPERTIES

• Acid pKa: 13.03845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.020236
• LogD (pH = 7.4): 2.0202353
• Log P: 2.0202363
• Molar Refractivity: 101.2504 cm^3
• Polarizability: 40.13526 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C20H26N2O7