(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[1-(triphenylmethyl)(2,4,5-13C3,1,3-15N2)-1H-imidazol-4-yl](1,2,3-13C3)propanoic acid

• ChemBase ID: 135751
• Molecular Formular: C40H33N3O4
• Molecular Mass: 628.64387572
• Monoisotopic Mass: 628.25834026
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)[15n]1[13cH][13c]([15n][13cH]1)[13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][13C@H]([13C](=O)O)[13CH2][13c]1[15n][13cH][15n]([13cH]1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1/i24+1,25+1,27+1,31+1,37+1,38+1,41+1,42+1,43+1
• InChIKey: XXMYDXUIZKNHDT-SMJKUICASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[1-(triphenylmethyl)(2,4,5-^1^3C₃,1,3-^1^5N₂)-1H-imidazol-4-yl](1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[1-(triphenylmethyl)(2,4,5-^1^3C₃,1,3-^1^5N₂)imidazol-4-yl](1,2,3-^1^3C₃)propanoic acid
• Synonyms: Nα-Fmoc-N(im)-trityl-L-histidine-13C6,15N3; 13C,15N Labeled Fmoc His; 13C,15N Labeled Fmoc histidine; Fmoc-His(Trt)-OH-13C6, 15N3; N-Fmoc-N′-三苯甲基-L-组氨酸-13C6, 15N3

Database IDs

• MDL Number: MFCD15144775
• PubChem SID: 162230024
• PubChem CID: 71309405

CALCULATED PROPERTIES

• Acid pKa: 3.5646756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.6533704
• LogD (pH = 7.4): 5.544033
• Log P: 6.711
• Molar Refractivity: 181.52 cm^3
• Polarizability: 70.97769 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140-145 °C
• Mass Shift: M+9

Safety Information

• German water hazard class: 2

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 95 atom % 15N; 97 atom % 13C
• Mol. Weight: mol wt 628.52 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C34H3315N3O4

DETAILS

Sigma Aldrich - 707295

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.