(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}hexanoic acid

• ChemBase ID: 39551
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: [C@@H](CCCC)(N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: CCCC[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C22H25NO4/c1-3-4-13-20(21(24)25)23(2)22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,24,25)/t20-/m0/s1
• InChIKey: RZZXDYZWHUAOEK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}hexanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}hexanoic acid
• Synonyms: Fmoc-Nalpha-methyl-L-norleucine; Fmoc-N-methyl-L-norleucine; Fmoc-N-Me-Nle-OH; Fmoc-N-甲基-L-正亮氨酸

Database IDs

• CAS Number: 112883-42-8
• MDL Number: MFCD00235878
• PubChem SID: 24845282; 161002858
• PubChem CID: 7019522

CALCULATED PROPERTIES

• Acid pKa: 3.9568043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.129658
• LogD (pH = 7.4): 1.4973335
• Log P: 4.680653
• Molar Refractivity: 103.1998 cm^3
• Polarizability: 41.36471 Å^3
• Polar Surface Area: 66.84 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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C22H25NO4