(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoic acid

• ChemBase ID: 135613
• Molecular Formular: C37H31NO4S
• Molecular Mass: 586.7047489
• Monoisotopic Mass: 586.19441437
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccccc1)SC[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][C@H](C(=O)O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m0/s1/i38+1
• InChIKey: KLBPUVPNPAJWHZ-LWKYSIEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoic acid
• Synonyms: Fmoc-Cys(Trt)-OH-15N

Database IDs

• MDL Number: MFCD09842710
• PubChem SID: 162229887
• PubChem CID: 71309335

CALCULATED PROPERTIES

• Acid pKa: 3.9009016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.721673
• LogD (pH = 7.4): 5.113374
• Log P: 8.3265
• Molar Refractivity: 172.1522 cm^3
• Polarizability: 67.740875 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 170-173 °C(lit.)
• Mass Shift: M+1

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 586.72 by atom % calculation
• Linear Formula: (Trt)SCH2CH(15NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 676608

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.