3-[[(3R,4S)-4-carboxylato-3-methyl-octanoyl]amino]benzoate

Systemtic Name: 3-[[(3R,4S)-4-carboxylato-3-methyl-octanoyl]amino]benzoate Openeye Name: 3-[[(3R,4S)-4-carboxylato-3-methyl-octanoyl]amino]benzoate CAS Name: 3-[[(3R,4S)-4-carboxylato-3-methyl-1-oxooctyl]amino]benzoate IUPAC Name: 3-[[(3R,4S)-4-carboxylato-3-methyloctanoyl]amino]benzoate Traditional Name: 3-[[(3R,4S)-4-carboxylato-3-methyl-octanoyl]amino]benzoate Formula: C17H21NO5-2 MolecularWeight: 319.35234

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(C)CC(=O)NC1=CC=CC(=C1)C(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCC[C@@H]([C@H](C)CC(=O)NC1=CC=CC(=C1)C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C17H23NO5/c1-3-4-8-14(17(22)23)11(2)9-15(19)18-13-7-5-6-12(10-13)16(20)21/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-2/t11-,14+/m1/s1