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Chemical structure of (R,S,S,R,S)-Boc-Dap-NE

GC74173

(R,S,S,R,S)-Boc-Dap-NE

Also known as tert-butyl (2R)-2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

(R,S,S,R,S)-Boc-Dap-NE is the inactive isomer of Boc-Dap-NE , and can be used as an experimental control

ChemicalCAS2994330-72-0MW420.54FormulaC23H36N2O5
CAS number
2994330-72-0
Molecular weight
420.54
Formula
C23H36N2O5
Solubility
DMSO ： 100 mg/mL (237·79 mM; Need ultrasonic)
InChIKey
XJDVGABQIFOWFC-LERVOYGESA-N
Catalogue number
GC74173
Brand
GLPBIO
Computed properties PubChem CID 138958211 · XLogP 2.7 · TPSA 88.1 Ų · H-bond donors 2
XLogP
2.7
TPSA
88.1 Ų
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
9
Heavy atoms
30

SMILES C[C@@H]([C@@H]([C@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)N[C@@H](C)[C@@H](C2=CC=CC=C2)O

Computed descriptors from PubChem (CID 138958211), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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