(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2H5)phenyl(2H3)propanoic acid

• ChemBase ID: 134941
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1ccc(cc1)CC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/t22-/m1/s1
• InChIKey: SJVFAHZPLIXNDH-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(^2H₅)phenyl(^2H₃)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(^2H₅)phenyl(^2H₃)propanoic acid
• Synonyms: Fmoc-Phe-OH-(phenyl-d5)-2,3,3-d3; N-(9-Fluorenylmethoxycarbonyl)-L-phenyl-d5-alanine-d3; L-Phenyl-d5-alanine-d3 N-Fmoc derivative

Database IDs

• MDL Number: MFCD04118284
• PubChem SID: 162229216
• PubChem CID: 71308994

CALCULATED PROPERTIES

• Acid pKa: 3.8483627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0461423
• LogD (pH = 7.4): 1.4621404
• Log P: 4.7016435
• Molar Refractivity: 109.1961 cm^3
• Polarizability: 43.624023 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-187 °C(lit.)
• Optical Rotation: [α]20/D -37°, c = 1 in DMF
• Mass Shift: M+8

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 395.33 by atom % calculation
• Linear Formula: C6D5CD2CD(NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 615994

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.