(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)(15N)carbamoyl](,1,2,3-13C4)propanoic acid

• ChemBase ID: 38415
• Molecular Formular: C38H32N2O5
• Molecular Mass: 602.62851715
• Monoisotopic Mass: 602.23861127
• SMILES: c1c(cccc1)C([15NH][13C](=O)[13CH2][13C@H]([15NH]C(=O)OCC1c2c(c3c1cccc3)cccc2)[13C](=O)O)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C([15NH][13C@H]([13C](=O)O)[13CH2][13C](=O)[15NH]C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43)/t34-/m0/s1/i24+1,34+1,35+1,36+1,39+1,40+1
• InChIKey: KJYAFJQCGPUXJY-XZCRTNELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)(^1^5N)carbamoyl](,1,2,3-^1^3C₄)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[triphenylmethyl(^1^5N)carbamoyl](,1,2,3-^1^3C₄)propanoic acid
• Synonyms: Fmoc-Asn(Trt)-OH-13C4, 15N2; Fmoc-Asn(Trt)-OH (U-13C4, U-15N2); Fmoc-N-三苯甲基-L-天冬酰胺-13C4, 15N2

Database IDs

• MDL Number: MFCD09750614
• PubChem SID: 161001722
• PubChem CID: 46737259

CALCULATED PROPERTIES

• Acid pKa: 3.7839086
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.2594547
• LogD (pH = 7.4): 3.7074907
• Log P: 6.977194
• Molar Refractivity: 172.3816 cm^3
• Polarizability: 67.686104 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 602.55 by atom % calculation
• Linear Formula: Trt-15NH13CO13CH213CH(15NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 668753

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.