(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38604
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: [C@H](CNC(=O)OC(C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H26N2O6/c1-23(2,3)31-21(28)24-12-19(20(26)27)25-22(29)30-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t19-/m0/s1
• InChIKey: PKAUMAVONPSDRW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-Dap(Boc)-OH; Fmoc-(N-beta-Boc)-L-alpha,beta-diaminopropionic acid; Nα-Fmoc-Nβ-Boc-L-2,3-diaminopropionic acid; Nβ-Boc-Nα-Fmoc-L-2,3-diaminopropionic acid; Fmoc-Dap(Boc)-OH; Nbeta-Boc-Nalpha-Fmoc-L-2,3-diaminopropionic acid; Fmoc-Dap(Boc)-OH; (S)-3-(Boc-amino)-2-(Fmoc-amino)propionic acid; Nα-Fmoc-Nβ-Boc-L-2,3-二氨基丙酸; Nβ-Boc-Nα-Fmoc-L-2,3-二氨基丙酸; (S)-3-(Boc-氨基)-2-(Fmoc-氨基)丙酸

Database IDs

• CAS Number: 162558-25-0
• MDL Number: MFCD00235896
• Beilstein Number: 7057792
• PubChem SID: 161001911; 24871138
• PubChem CID: 2756103

CALCULATED PROPERTIES

• Acid pKa: 3.7483203
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6315018
• LogD (pH = 7.4): 0.09826686
• Log P: 3.3836226
• Molar Refractivity: 112.6513 cm^3
• Polarizability: 45.11712 Å^3
• Polar Surface Area: 113.96 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; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); 95%; 95+%
• Empirical Formula (Hill Notation): C23H26N2O6

DETAILS

Sigma Aldrich - 47551

Packaging
2.5 g in glass bottle