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

• ChemBase ID: 77335
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: N([C@@H](Cc1ccco1)C(=O)O)C(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccco1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H19NO5/c24-21(25)20(12-14-6-5-11-27-14)23-22(26)28-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)/t20-/m0/s1
• InChIKey: AJXDCHXGNUFBRC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(furan-2-yl)propanoic acid
• Synonyms: 3-Fur-2-yl-D-alanine, N-FMOC protected; Fmoc-L-2-Furylalanine; (S)-2-(Fmoc-amino)-3-(2-furyl)propionicacid; Fmoc-3-(2-furyl)-L-alanine; Fmoc-β-(2-furyl)-Ala-OH; (S)-2-(Fmoc-氨基)-3-(2-呋喃基)丙酸; Fmoc-3-(2-呋喃基)-L-丙氨酸; Fmoc-β-(2-呋喃基)-Ala-OH

Database IDs

• CAS Number: 220497-85-8; 159611-02-6
• MDL Number: MFCD01311747; MFCD01311774
• PubChem SID: 162042208; 24845014
• PubChem CID: 2734451

CALCULATED PROPERTIES

• Acid pKa: 4.012236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.035451
• LogD (pH = 7.4): 0.3811789
• Log P: 3.5331886
• Molar Refractivity: 101.6974 cm^3
• Polarizability: 40.452526 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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: ≥98.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C22H19NO5