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

• ChemBase ID: 38517
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: [C@H](CNC(=O)OCC1c2c(c3c1cccc3)cccc2)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H26N2O6/c1-23(2,3)31-22(29)25-19(20(26)27)12-24-21(28)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: MVWPBNQGEGBGRF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 3-[(9H-Fluoren-9-ylmethoxycarbonyl)amino]-L-alanine, N-BOC protected; (S)-2,3-Diaminopropanoic acid, N2-BOC, N3-FMOC protected; Boc-Dap(Fmoc)-OH; Nα-Boc-Nβ-Fmoc-L-2,3-diaminopropionic acid; Boc-3-(Fmoc-amino)-L-alanine; Boc-Dap(Fmoc)-OH; Boc-Dap(Fmoc)-OH; (S)-2-(Boc-amino)-3-(Fmoc-amino)propionic acid; Nα-Boc-Nβ-Fmoc-L-2,3-二氨基丙酸; Boc-3-(Fmoc-氨基)-L-丙氨酸; (S)-2-(Boc-氨)-3-(Fmoc-氨)丙酸

Database IDs

• CAS Number: 122235-70-5
• MDL Number: MFCD00235897
• Beilstein Number: 4771385
• PubChem SID: 24886470; 161001824
• PubChem CID: 7019527

CALCULATED PROPERTIES

• Acid pKa: 3.7291415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6129712
• LogD (pH = 7.4): 0.09012556
• 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; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C23H26N2O6

DETAILS

Sigma Aldrich - 73031

Packaging
2.5 g in poly bottle