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

• ChemBase ID: 142883
• Molecular Formular: C26H32N2O6
• Molecular Mass: 468.54208
• Monoisotopic Mass: 468.22603675
• SMILES: CC(C)(C)OC(=O)NCCC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H32N2O6/c1-26(2,3)34-24(31)27-14-8-9-17(15-23(29)30)28-25(32)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,17,22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t17-/m0/s1
• InChIKey: SETTXXCZEDLMRX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6-{[(tert-butoxy)carbonyl]amino}-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (3S)-6-[(tert-butoxycarbonyl)amino]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• Synonyms: Fmoc-L-β-HomoOrn(Boc)-OH; (S)-6-(tert-Butoxycarbonylamino)-3-(fluoren-9-ylmethoxycarbonylamino)hexanoic acid; Nβ-Fmoc-N?-Boc-L-β-lysine; Fmoc-β-Lys(Boc)-OH; (S)-6-(叔丁氧羰基氨基)-3-(芴-9-基甲氧羰基氨基)己酸; Nβ-芴甲氧羰基-N?-叔丁氧羰基-L-β-赖氨酸

Database IDs

• CAS Number: 219967-68-7
• MDL Number: MFCD11227264
• PubChem SID: 162237109
• PubChem CID: 71310812

CALCULATED PROPERTIES

• Acid pKa: 4.0646157
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5982163
• LogD (pH = 7.4): 0.924925
• Log P: 4.0457687
• Molar Refractivity: 126.7856 cm^3
• Polarizability: 50.63361 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -8.5±1.0°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Compostion: carbon, 65.9-67.5%; nitrogen, 5.6-6.4%
• Empirical Formula (Hill Notation): C26H32N2O6

DETAILS

Sigma Aldrich - 725935

Packaging
250 mg in glass bottle