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

• ChemBase ID: 152021
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: c1ccc(cc1)COC(=O)N[C@@H](CNC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H24N2O6/c29-24(30)23(28-26(32)33-15-17-8-2-1-3-9-17)14-27-25(31)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,31)(H,28,32)(H,29,30)/t23-/m0/s1
• InChIKey: MVKNXKRRMCSKJJ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Nα-Z-Nβ-Fmoc-L-2,3-diaminopropionic acid; Z-3-(Fmoc-amino)-L-alanine; Z-Dap(Fmoc)-OH; Nα-苄氧羰基-Nβ-芴甲氧羰基-L-2,3-二氨基丙酸; Z-3-(Fmoc-氨基)-L-丙氨酸

Database IDs

• CAS Number: 142855-80-9
• MDL Number: MFCD00274016
• Beilstein Number: 6356947
• PubChem SID: 24890295; 162246167
• PubChem CID: 2756241

CALCULATED PROPERTIES

• Acid pKa: 3.6228552
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1808312
• LogD (pH = 7.4): 0.71920925
• Log P: 4.0541363
• Molar Refractivity: 123.4583 cm^3
• Polarizability: 49.172623 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C26H24N2O6

DETAILS

Sigma Aldrich - 96414

Packaging
500 mg in poly bottle