(2S)-3-{1-[(tert-butoxy)carbonyl](1-15N)-1H-indol-3-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 135615
• Molecular Formular: C31H30N2O6
• Molecular Mass: 528.5665178
• Monoisotopic Mass: 528.20445648
• SMILES: CC(C)(C)OC(=O)[15n]1cc(c2c1cccc2)C[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][C@H](C(=O)O)Cc1c[15n](c2c1cccc2)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-17-19(20-10-8-9-15-27(20)33)16-26(28(34)35)32-29(36)38-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,17,25-26H,16,18H2,1-3H3,(H,32,36)(H,34,35)/t26-/m0/s1/i32+1,33+1
• InChIKey: ADOHASQZJSJZBT-QYIMINGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{1-[(tert-butoxy)carbonyl](1-^1^5N)-1H-indol-3-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-[1-(tert-butoxycarbonyl)(1-^1^5N)indol-3-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-Trp(Boc)-OH-15N2; FMOC-L-色氨酸(BOC)-OH-15N2

Database IDs

• MDL Number: MFCD09842712
• PubChem SID: 162229889
• PubChem CID: 71309337

CALCULATED PROPERTIES

• Acid pKa: 3.5292902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8299673
• LogD (pH = 7.4): 2.4270358
• Log P: 5.793465
• Molar Refractivity: 144.9821 cm^3
• Polarizability: 58.751083 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % 15N
• Mol. Weight: mol wt 528.56 by atom % calculation
• Empirical Formula (Hill Notation): C31H3015N2O6

DETAILS

Sigma Aldrich - 676977

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.