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

• ChemBase ID: 38647
• Molecular Formular: C28H23NO4
• Molecular Mass: 437.48652
• Monoisotopic Mass: 437.16270822
• SMILES: c1ccc2c(c1)cc(cc2)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc2c(c1)cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H23NO4/c30-27(31)26(16-18-13-14-19-7-1-2-8-20(19)15-18)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m0/s1
• InChIKey: JYUTZJVERLGMQZ-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid
• Synonyms: 3-Naphth-2-yl-D-alanine, N-FMOC protected; Fmoc-3-(2-Naphthyl)-L-alanine; Fmoc-beta-(2-naphthyl)-L-alanine; Fmoc-3-(2-naphthyl)-L-alanine; Fmoc-2-Nal-OH; Fmoc-2-Nal-OH; N-Fmoc-3-(2-naphthyl)-L-alanine; Fmoc-3-(2-萘基)-L-丙氨酸; N-Fmoc-3-(2-萘基)-L-丙氨酸

Database IDs

• CAS Number: 138774-94-4; 112883-43-9
• MDL Number: MFCD00077044; MFCD00144886
• Beilstein Number: 7668973
• PubChem SID: 24871409; 161001954
• PubChem CID: 2734452

CALCULATED PROPERTIES

• Acid pKa: 3.9663863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1493406
• LogD (pH = 7.4): 2.5130887
• Log P: 5.69112
• Molar Refractivity: 125.6463 cm^3
• Polarizability: 51.152767 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; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95%; 95+%
• Empirical Formula (Hill Notation): C28H23NO4

DETAILS

Sigma Aldrich - 47772

Packaging
1 g in poly tube