(2S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid

• ChemBase ID: 151568
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: C[C@@H](CNC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)C
• InChI: InChI=1S/C19H19NO4/c1-12(18(21)22)10-20-19(23)24-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
• InChIKey: BMUDOYSTGJHGNI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid
• IUPAC Traditional name: (2S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid
• Synonyms: (S)-Fmoc-β2-Homoala-OH; (S)-3-(Fmoc-amino)-2-methylpropionic acid; (S)-3-(Fmoc-氨基)-2-甲基丙酸

Database IDs

• CAS Number: 203854-58-4
• MDL Number: MFCD03788584
• Beilstein Number: 8008600
• PubChem SID: 162245721; 24864207
• PubChem CID: 16212477

CALCULATED PROPERTIES

• Acid pKa: 4.1941414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9323202
• LogD (pH = 7.4): 0.21911766
• Log P: 3.256552
• Molar Refractivity: 89.3571 cm^3
• Polarizability: 35.835766 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• 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: ≥95.0%
• Empirical Formula (Hill Notation): C19H19NO4

DETAILS

Sigma Aldrich - 38811

Other Notes
Building block for the synthesis of β-peptides.1
Packaging
500 mg in poly tube