7-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}heptanoic acid

• ChemBase ID: 38507
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: C(CCCCCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CCCCCCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H25NO4/c24-21(25)13-3-1-2-8-14-23-22(26)27-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20H,1-3,8,13-15H2,(H,23,26)(H,24,25)
• InChIKey: FRPYXTFBPCYALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}heptanoic acid
• IUPAC Traditional name: 7-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}heptanoic acid
• Synonyms: 7-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)heptanoic acid; 7-Aminoheptanoic acid, N-FMOC protected; 7-(Fmoc-amino)enanthic acid; 7-(Fmoc-amino)heptanoic acid; Fmoc-7-Ahp-OH; Fmoc-7-aminoheptanoic acid; 7-(芴甲氧羰基-氨基)庚酸; Fmoc-7-氨基庚酸

Database IDs

• CAS Number: 127582-76-7
• MDL Number: MFCD01861353; MFCDN/A1861353
• PubChem SID: 24845640; 161001814
• PubChem CID: 2761803

CALCULATED PROPERTIES

• Acid pKa: 4.371959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1784189
• LogD (pH = 7.4): 1.4264735
• Log P: 4.3359327
• Molar Refractivity: 103.3406 cm^3
• Polarizability: 41.36471 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

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: ≥98.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C22H25NO4