methyl (2S)-2-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]carbonylamino]-2-phenyl-ethanoate

Systemtic Name: methyl (2S)-2-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]carbonylamino]-2-phenyl-ethanoate Openeye Name: methyl (2S)-2-[[1-[(3-methyl-2-thienyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2-phenyl-acetate CAS Name: (2S)-2-[[[1-[(3-methyl-2-thiophenyl)methyl]-4-piperidin-1-iumyl]-oxomethyl]amino]-2-phenylacetic acid methyl ester IUPAC Name: methyl (2S)-2-[[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-carbonyl]amino]-2-phenylacetate Traditional Name: (2S)-2-[[1-[(3-methyl-2-thienyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2-phenyl-acetic acid methyl ester Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=C1)C[NH+]2CCC(CC2)C(=O)NC(C3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=C(SC=C1)C[NH+]2CCC(CC2)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C21H26N2O3S/c1-15-10-13-27-18(15)14-23-11-8-17(9-12-23)20(24)22-19(21(25)26-2)16-6-4-3-5-7-16/h3-7,10,13,17,19H,8-9,11-12,14H2,1-2H3,(H,22,24)/p+1/t19-/m0/s1