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

• ChemBase ID: 135755
• Molecular Formular: C39H34N2O5
• Molecular Mass: 612.6844778
• Monoisotopic Mass: 612.24084198
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)[15NH]C(=O)CC[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][C@H](C(=O)O)CCC(=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/i40+1,41+1
• InChIKey: WDGICUODAOGOMO-AAEXGHKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15144754
• PubChem SID: 162230028
• PubChem CID: 71309409

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+2

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 612.65 by atom % calculation
• Linear Formula: (Trt)15NHCO(CH2)2CH(15NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 703109

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.