(2R,3R)-3-methyl-2-[[3-oxidanylidene-3-(4-propoxyphenyl)propyl]azaniumyl]pentanoate

Systemtic Name: (2R,3R)-3-methyl-2-[[3-oxidanylidene-3-(4-propoxyphenyl)propyl]azaniumyl]pentanoate Openeye Name: (2R,3R)-3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]ammonio]pentanoate CAS Name: (2R,3R)-3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]ammonio]pentanoate IUPAC Name: (2R,3R)-3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]pentanoate Traditional Name: (2R,3R)-2-[[3-keto-3-(4-propoxyphenyl)propyl]ammonio]-3-methyl-valerate Formula: C18H27NO4 MolecularWeight: 321.41128

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C(=O)CC[NH2+]C(C(C)CC)C(=O)[O-]

Isomeric SMILES

CCCOC1=CC=C(C=C1)C(=O)CC[NH2+][C@H]([C@H](C)CC)C(=O)[O-]

InChI

InChI=1S/C18H27NO4/c1-4-12-23-15-8-6-14(7-9-15)16(20)10-11-19-17(18(21)22)13(3)5-2/h6-9,13,17,19H,4-5,10-12H2,1-3H3,(H,21,22)/t13-,17-/m1/s1