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

• ChemBase ID: 152461
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)O.O
• Canonical SMILES: O=C(N[C@H](C(=O)O)[C@H](O)C)OCC1c2ccccc2c2c1cccc2.O
• InChI: InChI=1S/C19H19NO5.H2O/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);1H2/t11-,17+;/m1./s1
• InChIKey: CGNQPFAECJFQNV-NRNQBQMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoic acid hydrate
• IUPAC Traditional name: (2S,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoic acid hydrate
• Synonyms: Fmoc-L-threonine monohydrate; Fmoc-Thr-OH monohydrate; Fmoc-L-苏氨酸 一水合物; Fmoc-Thr-OH 一水合物

Database IDs

• CAS Number: 73731-37-0
• MDL Number: MFCD00792901
• Beilstein Number: 4300093
• PubChem SID: 24871202; 162246606
• PubChem CID: 45073231

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

• Optical Rotation: [α]20/D -16±1°, c = 1% in DMF

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: ≥98.0% (sum of enantiomers, HPLC)
• Empirical Formula (Hill Notation): C19H19NO5 · H2O

DETAILS

Sigma Aldrich - 47602

Packaging
5 g in poly bottle