(2R)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxo(1,2,3,4-13C4)butanoic acid

• ChemBase ID: 135511
• Molecular Formular: C23H25NO6
• Molecular Mass: 416.41172825
• Monoisotopic Mass: 416.17864177
• SMILES: CC(C)(C)O[13C](=O)[13CH2][13C@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][13C@@H]([13C](=O)O)[13CH2][13C](=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-/m1/s1/i12+1,19+1,20+1,21+1,24+1
• InChIKey: FODJWPHPWBKDON-YHPYBGJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxo(1,2,3,4-^1^3C₄)butanoic acid
• IUPAC Traditional name: (2R)-4-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxo(1,2,3,4-^1^3C₄)butanoic acid
• Synonyms: Fmoc-Asp(OtBu)-OH-13C4,15N

Database IDs

• CAS Number: 1217468-27-3
• PubChem SID: 162229785
• PubChem CID: 71309285

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+5

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 416.35 by atom % calculation
• Linear Formula: t-Bu-O213C13CH213CH(15NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 683639

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.