(2S,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(13C)methyl(1,2,3,4,5-13C5)pentanoic acid

• ChemBase ID: 141905
• Molecular Formular: C21H23NO4
• Molecular Mass: 360.36095793
• Monoisotopic Mass: 360.17987214
• SMILES: [13CH3][13CH2][13C@H]([13CH3])[13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: [13CH3][13CH2][13C@@H]([13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2)[13CH3]
• InChI: InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1/i1+1,2+1,3+1,13+1,19+1,20+1,22+1
• InChIKey: QXVFEIPAZSXRGM-HJECYYBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(^1^3C)methyl(1,2,3,4,5-^1^3C₅)pentanoic acid
• IUPAC Traditional name: (2S,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(^1^3C)methyl(1,2,3,4,5-^1^3C₅)pentanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-isoleucine-13C6,15N; L-Isoleucine-13C6,15N, N-Fmoc; Fmoc-Ile-OH-13C6,15N

Database IDs

• MDL Number: MFCD06798062
• PubChem SID: 162236138; 24881676
• PubChem CID: 16217507

CALCULATED PROPERTIES

• Acid pKa: 3.9078362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.779238
• LogD (pH = 7.4): 1.1678559
• Log P: 4.377381
• Molar Refractivity: 98.1737 cm^3
• Polarizability: 39.52138 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147 °C(lit.)
• Mass Shift: M+7

Safety Information

• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 360.24 by atom % calculation
• Linear Formula: 13CH313CH213CH(13CH3)13CH(15NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 597228

Packaging
250 mg in glass bottle
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.