(3R,4S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylhexanoic acid

• ChemBase ID: 157965
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: CC[C@H](C)[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CC[C@@H]([C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O)C
• InChI: InChI=1S/C22H25NO4/c1-3-14(2)20(12-21(24)25)23-22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,20+/m0/s1
• InChIKey: VHZUUIWBAYOCDD-VBKZILBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylhexanoic acid
• IUPAC Traditional name: (3R,4S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylhexanoic acid
• Synonyms: (3R,4S)-3-(Fmoc-amino)-4-methylhexanoic acid; Fmoc-L-β-homoisoleucine; Fmoc-β-Homoile-OH; (3R,4S)-3-(Fmoc-氨基)-4-甲基己酸; Fmoc-L-β-高异亮氨酸

Database IDs

• CAS Number: 193954-27-7
• MDL Number: MFCD01862850
• Beilstein Number: 7980987
• PubChem SID: 162252101; 24845539
• PubChem CID: 7010016

CALCULATED PROPERTIES

• Acid pKa: 4.427314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3557677
• LogD (pH = 7.4): 1.5954075
• Log P: 4.4622045
• Molar Refractivity: 102.798 cm^3
• Polarizability: 41.36471 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C22H25NO4

DETAILS

Sigma Aldrich - 03671

General description
may contain ~8% (w/w) ethyl acetate