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

• ChemBase ID: 152239
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: c1ccc2c(c1)ccc(n2)CC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc2c(n1)cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H22N2O4/c30-26(31)25(15-18-14-13-17-7-1-6-12-24(17)28-18)29-27(32)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h1-14,23,25H,15-16H2,(H,29,32)(H,30,31)
• InChIKey: IDOMHXAHHXHYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(quinolin-2-yl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(quinolin-2-yl)propanoic acid
• Synonyms: Fmoc-3-(2-quinolyl)-DL-alanine; Fmoc-3-(2-quinolyl)-DL-Ala-OH; Fmoc-3-(2-喹啉基)-DL-丙氨酸; Fmoc-3-(2-喹啉基)-DL-Ala-OH

Database IDs

• CAS Number: 401514-70-3
• MDL Number: MFCD03095516
• PubChem SID: 162246384; 24866281
• PubChem CID: 4384852

CALCULATED PROPERTIES

• Acid pKa: 3.5334237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1701682
• LogD (pH = 7.4): 1.6241353
• Log P: 4.212212
• Molar Refractivity: 122.5396 cm^3
• Polarizability: 50.2371 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• 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): C27H22N2O4

DETAILS

Sigma Aldrich - 41984

Packaging
250 mg in poly bottle