2-azanyl-3-[3-(carboxymethyloxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid trihydrate

Systemtic Name: 2-azanyl-3-[3-(carboxymethyloxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid trihydrate Openeye Name: 2-amino-3-[3-(carboxymethyloxy)-5-methyl-isoxazol-4-yl]propanoic acid trihydrate CAS Name: 2-amino-3-[3-(carboxymethyloxy)-5-methyl-4-isoxazolyl]propanoic acid trihydrate IUPAC Name: 2-amino-3-[3-(carboxymethyloxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid trihydrate Traditional Name: 2-amino-3-[3-(carboxymethyloxy)-5-methyl-isoxazol-4-yl]propionic acid trihydrate Formula: C18H30N4O15 MolecularWeight: 542.4486

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NO1)OCC(=O)O)CC(C(=O)O)N.CC1=C(C(=NO1)OCC(=O)O)CC(C(=O)O)N.O.O.O

Isomeric SMILES

CC1=C(C(=NO1)OCC(=O)O)CC(C(=O)O)N.CC1=C(C(=NO1)OCC(=O)O)CC(C(=O)O)N.O.O.O

InChI

InChI=1S/2C9H12N2O6.3H2O/c2*1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13;;;/h2*6H,2-3,10H2,1H3,(H,12,13)(H,14,15);3*1H2