(3R,4R)-4-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 39466
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: C[C@H]([C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H29NO5/c1-15(30-24(2,3)4)21(13-22(26)27)25-23(28)29-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,15,20-21H,13-14H2,1-4H3,(H,25,28)(H,26,27)/t15-,21-/m1/s1
• InChIKey: UFJMOCVIPRJMLW-QVKFZJNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (3R,4R)-4-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• Synonyms: Fmoc-O-t-butyl-L-beta-homothreonine; (3R,4R)-4-tert-Butoxy-3-(Fmoc-amino)pentanoic acid; Fmoc-O-tert-butyl-L-β-homothreonine; Fmoc-β-Homothr(tBu)-OH; (3R,4R)-4-叔丁氧基-3-(Fmoc-氨基)戊酸; Fmoc-O-叔丁基-L-β-高苏氨酸

Database IDs

• MDL Number: MFCD01863057
• Beilstein Number: 8797671
• PubChem SID: 161002773; 24871597
• PubChem CID: 2761548

CALCULATED PROPERTIES

• Acid pKa: 4.416457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0804734
• LogD (pH = 7.4): 1.3216305
• Log P: 4.196892
• Molar Refractivity: 113.7207 cm^3
• Polarizability: 45.736404 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C24H29NO5

DETAILS

Sigma Aldrich - 47911

Packaging
1 g in poly bottle