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

• ChemBase ID: 70061
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: C(=O)([C@@H](NC(=O)OCC1c2ccccc2c2ccccc12)[C@@H](C)O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)[C@H](O)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H19NO5/c1-11(21)17(18(22)23)20-19(24)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16-17,21H,10H2,1H3,(H,20,24)(H,22,23)/t11-,17+/m1/s1
• InChIKey: OYULCCKKLJPNPU-DIFFPNOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoic acid
• Synonyms: Fmoc-L-Threonine; N-(9-Fluorenylmethoxycarbonyl)-L-threonine; Fmoc-Thr-OH; N-Fmoc-L-threonine monohydrate; N-Fmoc-L-苏氨酸单水合物

Database IDs

• CAS Number: 73731-37-0
• MDL Number: MFCD00077072
• PubChem SID: 162035786
• PubChem CID: 6992530

CALCULATED PROPERTIES

• Acid pKa: 3.6638231
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5812302
• LogD (pH = 7.4): -0.90470606
• Log P: 2.414982
• Molar Refractivity: 90.5396 cm^3
• Polarizability: 36.458607 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C
• Optical Rotation: -16 (c=1 in DMF)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 98%