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

• ChemBase ID: 39058
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1cccc(c1)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO4/c1-16-7-6-8-17(13-16)14-23(24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
• InChIKey: NJXPSSISZLAXRE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic acid
• Synonyms: 3-Methyl-D-phenylalanine, N-FMOC protected; Fmoc-3-methyl-L-phenylalanine; Fmoc-Phe(3-Me)-OH; Fmoc-3-methyl-L-phenylalanine; Fmoc-L-3-甲基苯丙氨酸

Database IDs

• CAS Number: 352351-64-5; 211637-74-0
• MDL Number: MFCD01863050; MFCD01863049
• PubChem SID: 161002365; 24871470
• PubChem CID: 2761471

CALCULATED PROPERTIES

• Acid pKa: 3.911511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6204627
• LogD (pH = 7.4): 2.0074587
• Log P: 5.215065
• Molar Refractivity: 114.2373 cm^3
• Polarizability: 45.365772 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C25H23NO4

DETAILS

Sigma Aldrich - 47819

Packaging
1 g in poly bottle