(2S)-2-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[2-(6-nitro-1,3-benzodioxol-5-yl)propoxy-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[2-(6-nitro-1,3-benzodioxol-5-yl)propoxycarbonylamino]-3-phenyl-propionic acid Formula: C20H20N2O8 MolecularWeight: 416.3814

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Descriptors Computed from Structure

Canonical SMILES:

CC(COC(=O)NC(CC1=CC=CC=C1)C(=O)O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3

Isomeric SMILES

CC(COC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3

InChI

InChI=1S/C20H20N2O8/c1-12(14-8-17-18(30-11-29-17)9-16(14)22(26)27)10-28-20(25)21-15(19(23)24)7-13-5-3-2-4-6-13/h2-6,8-9,12,15H,7,10-11H2,1H3,(H,21,25)(H,23,24)/t12?,15-/m0/s1