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

• ChemBase ID: 152874
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: c1ccc(cc1)COC(=O)NC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(NC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C26H24N2O6/c29-24(30)23(14-27-25(31)33-15-17-8-2-1-3-9-17)28-26(32)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: CDAHZCMBWKGJEC-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 204316-36-9
• MDL Number: MFCD00273467
• PubChem SID: 24886664; 162247017
• PubChem CID: 2756105

CALCULATED PROPERTIES

• Acid pKa: 3.5845962
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.143922
• LogD (pH = 7.4): 0.705783
• 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: ≥95.0%
• Empirical Formula (Hill Notation): C26H24N2O6

DETAILS

Sigma Aldrich - 74242

Packaging
500 mg in poly tube