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

• ChemBase ID: 38700
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C)(C)C
• Canonical SMILES: O=C(N[C@@H](C(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23NO4/c1-21(2,3)18(19(23)24)22-20(25)26-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,22,25)(H,23,24)/t18-/m1/s1
• InChIKey: VZOHGJIGTNUNNC-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
• Synonyms: Fmoc-Tle-OH; Fmoc-L-tert-leucine; Fmoc-tBu-Gly-OH; Fmoc-L-alpha-t-butylglycine; Fmoc-L-叔亮氨酸

Database IDs

• CAS Number: 132684-60-7
• MDL Number: MFCD00065649
• Beilstein Number: 6662856
• PubChem SID: 24871101; 161002007
• PubChem CID: 978350

CALCULATED PROPERTIES

• Acid pKa: 3.9041412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7091093
• LogD (pH = 7.4): 1.0993663
• Log P: 4.310813
• Molar Refractivity: 97.9708 cm^3
• Polarizability: 39.52138 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127 °C

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: ≥98.0%
• Empirical Formula (Hill Notation): C21H23NO4

DETAILS

Sigma Aldrich - 47524

Packaging
1 g in poly tube