N2-Carboxy-N-(carboxymethyl)asparagine Tribenzyl Ester - CAS 68802-36-8
Catalog: |
BB055506 |
Product Name: |
N2-Carboxy-N-(carboxymethyl)asparagine Tribenzyl Ester |
CAS: |
68802-36-8 |
Synonyms: |
N2-Carboxy-N-(carboxymethyl)asparagine Tribenzyl Ester; benzyl (2S)-4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)butanoate |
IUPAC Name: | benzyl (2S)-4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]-2-(phenylmethoxycarbonylamino)butanoate |
Molecular Weight: | 504.53 |
Molecular Formula: | C28H28N2O7 |
Canonical SMILES: | C1=CC=C(C=C1)COC(=O)CNC(=O)CC(C(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 |
InChI: | InChI=1S/C28H28N2O7/c31-25(29-17-26(32)35-18-21-10-4-1-5-11-21)16-24(27(33)36-19-22-12-6-2-7-13-22)30-28(34)37-20-23-14-8-3-9-15-23/h1-15,24H,16-20H2,(H,29,31)(H,30,34)/t24-/m0/s1 |
InChI Key: | NIIRXPOAWCVADJ-DEOSSOPVSA-N |
Solubility: | DCM, Ethyl Acetate, Methanol |
Appearance: | Off-White Solid |
Complexity: | 726 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 504.18965124 |
Formal Charge: | 0 |
Heavy Atom Count: | 37 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 504.18965124 |
Rotatable Bond Count: | 15 |
Topological Polar Surface Area: | 120Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.6 |
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