(2R)-3-{1-[(tert-butoxy)carbonyl](2,3,3a,4,5,6,7,7a-13C8,1-15N)-1H-indol-3-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-13C3)propanoic acid

• ChemBase ID: 136350
• Molecular Formular: C31H30N2O6
• Molecular Mass: 539.48572101
• Monoisotopic Mass: 539.24135969
• SMILES: CC(C)(C)OC(=O)[15n]1[13cH][13c]([13c]2[13c]1[13cH][13cH][13cH][13cH]2)[13CH2][13C@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][13C@@H]([13C](=O)O)[13CH2][13c]1[13cH][15n]([13c]2[13c]1[13cH][13cH][13cH][13cH]2)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-17-19(20-10-8-9-15-27(20)33)16-26(28(34)35)32-29(36)38-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,17,25-26H,16,18H2,1-3H3,(H,32,36)(H,34,35)/t26-/m1/s1/i8+1,9+1,10+1,15+1,16+1,17+1,19+1,20+1,26+1,27+1,28+1,32+1,33+1
• InChIKey: ADOHASQZJSJZBT-FVSPUPDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-{1-[(tert-butoxy)carbonyl](2,3,3a,4,5,6,7,7a-^1^3C₈,1-^1^5N)-1H-indol-3-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2R)-3-[1-(tert-butoxycarbonyl)(2,3,3a,4,5,6,7,7a-^1^3C₈,1-^1^5N)indol-3-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-^1^3C₃)propanoic acid
• Synonyms: Fmoc-Trp(Boc)-OH-13C11, 15N2

Database IDs

• PubChem SID: 162230620
• PubChem CID: 71309757

CALCULATED PROPERTIES

• Acid pKa: 3.5292902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8299673
• LogD (pH = 7.4): 2.4270358
• Log P: 5.793465
• Molar Refractivity: 144.9821 cm^3
• Polarizability: 58.751083 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+13

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 539.33 by atom % calculation
• Empirical Formula (Hill Notation): 13C11C20H3015N2O6

DETAILS

Sigma Aldrich - 718696

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.