(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(1,2,3,4,5,6-13C6)phenyl](1,2,3-13C3)propanoic acid

• ChemBase ID: 142372
• Molecular Formular: C24H21NO4
• Molecular Mass: 397.35514244
• Monoisotopic Mass: 397.17428659
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)[15NH][13C@@H]([13CH2][13c]1[13cH][13cH][13cH][13cH][13cH]1)[13C](=O)O
• Canonical SMILES: O=C([15NH][13C@H]([13C](=O)O)[13CH2][13c]1[13cH][13cH][13cH][13cH][13cH]1)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-/m0/s1/i1+1,2+1,3+1,8+1,9+1,14+1,16+1,22+1,23+1,25+1
• InChIKey: SJVFAHZPLIXNDH-XAMSWMGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-phenylalanine-13C9,15N; L-Phenylalanine-13C9,15N, N-Fmoc derivative; Fmoc-Phe-OH-13C9,15N; N-(9-芴甲氧羰基)-L-苯丙氨酸-13C9,15N; L-苯丙氨酸-13C9,15N, N-Fmoc 衍生物; Fmoc-L-苯丙氨酸-13C9,15N

Database IDs

• MDL Number: MFCD08702953
• PubChem SID: 162236602
• PubChem CID: 71310723

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: 43.600082 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+10

Safety Information

• German water hazard class: 3
• 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 397.18 by atom % calculation
• Linear Formula: 13C6H513CH213CH(15NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 651443

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.