(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methyl(1-13C)butanoic acid

• ChemBase ID: 138523
• Molecular Formular: C20H21NO4
• Molecular Mass: 340.37769484
• Monoisotopic Mass: 340.150413
• SMILES: CC(C)[C@@H]([13C](=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H]([13C](=O)O)C(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1/i19+1
• InChIKey: UGNIYGNGCNXHTR-ZLHLYFPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methyl(1-^1^3C)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methyl(1-^1^3C)butanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-valine-1-13C; L-Valine-1-13C, N-Fmoc derivative; Fmoc-Val-OH-1-13C

Database IDs

• CAS Number: 286460-74-0
• MDL Number: MFCD01075524
• PubChem SID: 24872159; 162232778
• PubChem CID: 16213321

CALCULATED PROPERTIES

• Acid pKa: 3.8553767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.28408
• LogD (pH = 7.4): 0.69673896
• Log P: 3.9328122
• Molar Refractivity: 93.5727 cm^3
• Polarizability: 37.678387 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C(lit.)
• Optical Rotation: [α]20/D -17°, c = 1 in DMF
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 340.38 by atom % calculation
• Linear Formula: (CH3)2CHCH(NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 485993

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.