1-tert-butyl 2,5-dioxopyrrolidin-1-yl (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanedioate

• ChemBase ID: 152726
• Molecular Formular: C27H28N2O8
• Molecular Mass: 508.51982
• Monoisotopic Mass: 508.18456587
• SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)ON1C(=O)CCC1=O)CC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H28N2O8/c1-27(2,3)36-24(32)14-21(25(33)37-29-22(30)12-13-23(29)31)28-26(34)35-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,28,34)/t21-/m0/s1
• InChIKey: OCCFRTKCROFJLW-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2,5-dioxopyrrolidin-1-yl (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanedioate
• IUPAC Traditional name: 1-tert-butyl 2,5-dioxopyrrolidin-1-yl (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanedioate
• Synonyms: Fmoc-L-aspartic acid 4-tert-butyl 1-(hydroxysuccinimide) ester; Fmoc-Asp(OtBu)-OSu; Fmoc-L-天冬氨酸 4-叔丁基 1-(羟基琥珀酰亚胺)酯

Database IDs

• CAS Number: 78553-23-8
• MDL Number: MFCD00057809
• PubChem SID: 162246869; 24871007
• PubChem CID: 10885692

CALCULATED PROPERTIES

• Acid pKa: 13.17081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9729443
• LogD (pH = 7.4): 2.9729435
• Log P: 2.9729443
• Molar Refractivity: 129.741 cm^3
• Polarizability: 52.189342 Å^3
• Polar Surface Area: 128.31 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128-132 °C
• Optical Rotation: [α]20/D -31±1°, c = 1% in DMF

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% (calc. based on dry substance, CN)
• Empirical Formula (Hill Notation): C27H28N2O8

DETAILS

Sigma Aldrich - 47444

Packaging
1 g in glass bottle