5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 38506
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C(CC(=O)O)CCNC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CCCCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO4/c22-19(23)11-5-6-12-21-20(24)25-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18H,5-6,11-13H2,(H,21,24)(H,22,23)
• InChIKey: ULLSWWGYZWBPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: 5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• Synonyms: Fmoc-5-aminopentanoic acid; 5-(Fmoc-amino)pentanoic acid; 5-(Fmoc-amino)valeric acid; Fmoc-5-Ava-OH; 5-(Fmoc-氨基)戊酸; 5-(芴甲氧羰基-氨基)戊酸

Database IDs

• CAS Number: 123622-48-0
• MDL Number: MFCD00235889
• Beilstein Number: 3565625
• PubChem SID: 161001813; 24844917
• PubChem CID: 2756098

CALCULATED PROPERTIES

• Acid pKa: 4.1904635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1190805
• LogD (pH = 7.4): 0.40687296
• Log P: 3.4467955
• Molar Refractivity: 94.1386 cm^3
• Polarizability: 37.678387 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: 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% (HPLC)
• Empirical Formula (Hill Notation): C20H21NO4