(3S)-6-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-oxohexanoic acid

• ChemBase ID: 39453
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: C(C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29NO6/c1-25(2,3)32-23(29)13-12-16(14-22(27)28)26-24(30)31-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3,(H,26,30)(H,27,28)/t16-/m0/s1
• InChIKey: XPCDWOCHPTYDPV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-oxohexanoic acid
• IUPAC Traditional name: (3S)-6-(tert-butoxy)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-oxohexanoic acid
• Synonyms: (S)-3-(Fmoc-amino)adipic acid 6-tert-butyl ester; Fmoc-L-β-homoglutamic acid 6-tert-butyl ester; Fmoc-β-Homoglu(OtBu)-OH; Fmoc-L-beta-homoglutamic acid d-t-butyl ester; (S)-2-芴甲氧羰基氨基己二酸 6-叔丁酯; 芴甲氧羰基-L-β-高谷氨酸 6-叔丁酯

Database IDs

• CAS Number: 203854-49-3
• MDL Number: MFCD01863053
• Beilstein Number: 8019724
• PubChem SID: 24871499; 161002760
• PubChem CID: 2761518

CALCULATED PROPERTIES

• Acid pKa: 4.291458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7443008
• LogD (pH = 7.4): 1.0076474
• Log P: 3.9768436
• Molar Refractivity: 118.5665 cm^3
• Polarizability: 47.653187 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• 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): C25H29NO6

DETAILS

Sigma Aldrich - 47837

Packaging
1 g in poly tube