tert-butyl (3S)-3-(4-benzamido-2-oxidanylidene-pyrimidin-1-yl)pyrrolidine-1-carboxylate; 2-[(phenylmethyl)amino]propanedioic acid

Systemtic Name: tert-butyl (3S)-3-(4-benzamido-2-oxidanylidene-pyrimidin-1-yl)pyrrolidine-1-carboxylate; 2-[(phenylmethyl)amino]propanedioic acid Openeye Name: 2-(benzylamino)propanedioic acid; tert-butyl (3S)-3-(4-benzamido-2-oxo-pyrimidin-1-yl)pyrrolidine-1-carboxylate CAS Name: (3S)-3-(4-benzamido-2-oxo-1-pyrimidinyl)-1-pyrrolidinecarboxylic acid tert-butyl ester; 2-[(phenylmethyl)amino]propanedioic acid IUPAC Name: 2-(benzylamino)propanedioic acid; tert-butyl (3S)-3-(4-benzamido-2-oxopyrimidin-1-yl)pyrrolidine-1-carboxylate Traditional Name: (3S)-3-(4-benzamido-2-keto-pyrimidin-1-yl)pyrrolidine-1-carboxylic acid tert-butyl ester; 2-(benzylamino)malonic acid Formula: C30H35N5O8 MolecularWeight: 593.6276

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCC(C1)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3.C1=CC=C(C=C1)CNC(C(=O)O)C(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[C@@H](C1)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3.C1=CC=C(C=C1)CNC(C(=O)O)C(=O)O

InChI

InChI=1S/C20H24N4O4.C10H11NO4/c1-20(2,3)28-19(27)23-11-9-15(13-23)24-12-10-16(22-18(24)26)21-17(25)14-7-5-4-6-8-14;12-9(13)8(10(14)15)11-6-7-4-2-1-3-5-7/h4-8,10,12,15H,9,11,13H2,1-3H3,(H,21,22,25,26);1-5,8,11H,6H2,(H,12,13)(H,14,15)/t15-;/m0./s1