(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-1-yl)propanoic acid

• ChemBase ID: 38644
• Molecular Formular: C28H23NO4
• Molecular Mass: 437.48652
• Monoisotopic Mass: 437.16270822
• SMILES: c1ccc2c(c1)c(ccc2)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cccc2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H23NO4/c30-27(31)26(16-19-10-7-9-18-8-1-2-11-20(18)19)29-28(32)33-17-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m1/s1
• InChIKey: ORWNVJDLEMVDLV-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-1-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-1-yl)propanoic acid
• Synonyms: 3-Naphth-1-yl-L-alanine, N-FMOC protected; Fmoc-beta-(1-naphthyl)-D-alanine; Fmoc-3-(1-naphthyl)-D-alanine; Fmoc-D-1-Nal-OH; Fmoc-D-3-(1-萘基)丙氨酸

Database IDs

• CAS Number: 96402-49-2; 138774-93-3
• MDL Number: MFCD00191200; MFCD00151914
• Beilstein Number: 9160026
• PubChem SID: 24870988; 161001951
• PubChem CID: 7129831

CALCULATED PROPERTIES

• Acid pKa: 3.9690938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.151944
• LogD (pH = 7.4): 2.5145924
• Log P: 5.69112
• Molar Refractivity: 125.6463 cm^3
• Polarizability: 51.153214 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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C28H23NO4

DETAILS

Sigma Aldrich - 47432

Packaging
1 g in poly tube