(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-methylhexanoic acid

• ChemBase ID: 39455
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: C([C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(C)C
• Canonical SMILES: CC(C[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O)C
• InChI: InChI=1S/C22H25NO4/c1-14(2)11-15(12-21(24)25)23-22(26)27-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,14-15,20H,11-13H2,1-2H3,(H,23,26)(H,24,25)/t15-/m0/s1
• InChIKey: YLVSABQQLLRFIJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-methylhexanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-methylhexanoic acid
• Synonyms: Fmoc-L-beta-homoleucine; (S)-3-(Fmoc-amino)-5-methylhexanoic acid; Fmoc-L-β-homoleucine; Fmoc-β-Homoleu-OH; Fmoc-beta-Homoleu-OH; N-Fmoc-L-beta-homoleucine; (S)-3-(Fmoc-氨基)-5-甲基己酸; Fmoc-L-β-高亮氨酸; N-Fmoc-L-β-高亮氨酸

Database IDs

• CAS Number: 193887-44-4
• MDL Number: MFCD01863059
• Beilstein Number: 7723942
• PubChem SID: 24871618; 161002762
• PubChem CID: 2761527

CALCULATED PROPERTIES

• Acid pKa: 4.427451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2779398
• LogD (pH = 7.4): 1.517561
• Log P: 4.3842506
• Molar Refractivity: 102.875 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

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0%; 95%
• Empirical Formula (Hill Notation): C22H25NO4

DETAILS

Sigma Aldrich - 47946

Packaging
1 g in poly tube
250 mg in poly bottle