(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(triphenylmethyl)(15N)carbamoyl](,1,2,3,4-13C5)butanoic acid

• ChemBase ID: 135566
• Molecular Formular: C39H34N2O5
• Molecular Mass: 617.64775199
• Monoisotopic Mass: 617.25761617
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)[15NH][13C](=O)[13CH2][13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][13C@H]([13C](=O)O)[13CH2][13CH2][13C](=O)[15NH]C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C39H34N2O5/c42-36(41-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)25-24-35(37(43)44)40-38(45)46-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t35-/m0/s1/i24+1,25+1,35+1,36+1,37+1,40+1,41+1
• InChIKey: WDGICUODAOGOMO-NRDFGKSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(triphenylmethyl)(^1^5N)carbamoyl](,1,2,3,4-^1^3C₅)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[triphenylmethyl(^1^5N)carbamoyl](,1,2,3,4-^1^3C₅)butanoic acid
• Synonyms: Fmoc-Gln-(Trt)-OH-13C5,15N2; Fmoc-N-三苯甲基-L-谷氨酰胺-13C5,15N2

Database IDs

• MDL Number: MFCD09750594
• PubChem SID: 162229840
• PubChem CID: 71309315

CALCULATED PROPERTIES

• Acid pKa: 3.672639
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.4406104
• LogD (pH = 7.4): 3.949557
• Log P: 7.265855
• Molar Refractivity: 177.1366 cm^3
• Polarizability: 69.5311 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 165-172 °C
• Mass Shift: M+7

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 617.55 by atom % calculation
• Linear Formula: (Trt)15NH13CO(13CH2)213CH(15NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 663956

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.