(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(13C)methyl(1,2,3,4-13C4)butanoic acid

• ChemBase ID: 136092
• Molecular Formular: C20H21NO4
• Molecular Mass: 345.34172309
• Monoisotopic Mass: 345.16086724
• SMILES: [13CH3][13CH]([13CH3])[13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][13C@H]([13C](=O)O)[13CH]([13CH3])[13CH3])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/i1+1,2+1,12+1,18+1,19+1,21+1
• InChIKey: UGNIYGNGCNXHTR-WXVVZUHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(^1^3C)methyl(1,2,3,4-^1^3C₄)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(^1^3C)methyl(1,2,3,4-^1^3C₄)butanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-valine-13C5,15N; L-Valine-13C5,15N, N-Fmoc derivative; Fmoc-Val-OH-13C5,15N; N-(9-芴甲氧羰基)-L-缬氨酸-13C5,15N; L-缬氨酸-13C5,15N, N-Fmoc 衍生物; Fmoc-L-缬氨酸-13C5,15N

Database IDs

• MDL Number: MFCD08702929
• PubChem SID: 162230363
• PubChem CID: 71309585

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+6

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 345.24 by atom % calculation
• Linear Formula: (13CH3)213CH13CH(15NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 642886

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.