(2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid

• ChemBase ID: 134746
• Molecular Formular: C23H25NO6
• Molecular Mass: 412.4411089
• Monoisotopic Mass: 412.16522242
• SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][C@H](C(=O)O)CC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1/i24+1
• InChIKey: FODJWPHPWBKDON-FVCGIFTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
• Synonyms: L-Aspartic-15N acid, N-Fmoc, 4-tert-butyl ester; Fmoc-Asp(OtBu)-OH-15N; L-天冬氨酸-15N, N-芴甲氧羰基-4--叔丁酯; Fmoc-L-天冬氨酸 β-叔丁酯-15N

Database IDs

• CAS Number: 1217457-38-9
• MDL Number: MFCD08702808
• PubChem SID: 162229022
• PubChem CID: 71308895

CALCULATED PROPERTIES

• Acid pKa: 3.7465017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8494807
• LogD (pH = 7.4): 0.31722215
• Log P: 3.603359
• Molar Refractivity: 109.1872 cm^3
• Polarizability: 43.973774 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 412.45 by atom % calculation
• Linear Formula: t-Bu-O2CCCH2CH(15NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 594075

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.