(2S)-3-[4-(tert-butoxy)(1,2,3,4,5,6-13C6)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-13C3)propanoic acid

• ChemBase ID: 135896
• Molecular Formular: C28H29NO5
• Molecular Mass: 469.46086244
• Monoisotopic Mass: 469.23180147
• SMILES: CC(C)(C)O[13c]1[13cH][13cH][13c]([13cH][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[13cH][13cH][13c]([13cH][13cH]1)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1/i12+1,13+1,14+1,15+1,16+1,18+1,19+1,25+1,26+1,29+1
• InChIKey: JAUKCFULLJFBFN-QYGFZDEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[4-(tert-butoxy)(1,2,3,4,5,6-^1^3C₆)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-3-[4-(tert-butoxy)(1,2,3,4,5,6-^1^3C₆)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-^1^3C₃)propanoic acid
• Synonyms: Fmoc-Tyr (t-Bu)-OH-13C9,15N; Fmoc-O-叔丁基-L-酪氨酸-13C9,15N

Database IDs

• MDL Number: MFCD09750580
• PubChem SID: 162230167
• PubChem CID: 71309471

CALCULATED PROPERTIES

• Acid pKa: 3.5051215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6111815
• LogD (pH = 7.4): 2.2240822
• Log P: 5.597932
• Molar Refractivity: 129.4649 cm^3
• Polarizability: 51.636787 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 153-156 °C
• Mass Shift: M+10

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 469.29 by atom % calculation
• Empirical Formula (Hill Notation): 13C9C19H2915NO5

DETAILS

Sigma Aldrich - 658898

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.