4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38690
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: C(CCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CCCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H19NO4/c21-18(22)10-5-11-20-19(23)24-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17H,5,10-12H2,(H,20,23)(H,21,22)
• InChIKey: ACUIFAAXWDLLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-GABA; 4-(Fmoc-amino)butyric acid; Fmoc-GABA-OH; Fmoc-gamma-aminobutyric acid; 4-(芴甲氧羰基氨基)丁酸

Database IDs

• CAS Number: 116821-47-7
• MDL Number: MFCD00144889
• Beilstein Number: 7491485
• PubChem SID: 161001997; 24844920
• PubChem CID: 2756086

CALCULATED PROPERTIES

• Acid pKa: 4.057878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5482277
• LogD (pH = 7.4): -0.12271066
• Log P: 3.0022268
• Molar Refractivity: 89.5376 cm^3
• Polarizability: 35.835766 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• 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: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C19H19NO4