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

• ChemBase ID: 38595
• Molecular Formular: C33H28N2O6
• Molecular Mass: 548.58522
• Monoisotopic Mass: 548.19473663
• SMILES: [C@@H](CNC(=O)OCC1c2c(c3c1cccc3)cccc2)(NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C33H28N2O6/c36-31(37)30(35-33(39)41-19-29-26-15-7-3-11-22(26)23-12-4-8-16-27(23)29)17-34-32(38)40-18-28-24-13-5-1-9-20(24)21-10-2-6-14-25(21)28/h1-16,28-30H,17-19H2,(H,34,38)(H,35,39)(H,36,37)/t30-/m0/s1
• InChIKey: CEEGOSWFFHSPHM-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,3-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})propanoic acid
• IUPAC Traditional name: (2S)-2,3-bis({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})propanoic acid
• Synonyms: Nα,Nβ-di-Fmoc-L-2,3-diaminopropionic acid; Fmoc-3-(Fmoc-amino)-L-alanine; Fmoc-Dap(Fmoc)-OH; Di-Fmoc-L-alpha,beta-diaminopropionic acid; Nα,Nβ-二芴甲氧羰基-L-2,3-二氨基丙酸; Fmoc-3-(Fmoc-氨基)-L-丙氨酸

Database IDs

• CAS Number: 201473-90-7
• MDL Number: MFCD00237005
• PubChem SID: 24886685; 161001902
• PubChem CID: 2756104

CALCULATED PROPERTIES

• Acid pKa: 3.634058
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6530619
• LogD (pH = 7.4): 2.1847043
• Log P: 5.515554
• Molar Refractivity: 151.8581 cm^3
• Polarizability: 61.234753 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C33H28N2O6

DETAILS

Sigma Aldrich - 74391

Packaging
500 mg in poly bottle