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(3S)-2-[(2S)-2-[[(1S)-1-carbethoxy-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

View entire compound with spectra: 6 MS (GC)

(3S)-2-[(2S)-2-[[(1S)-1-carbethoxy-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SpectraBase Compound ID 4vBWoL7AFzp
InChI InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1
InChIKey JSDRRTOADPPCHY-HSQYWUDLSA-N
Mol Weight 438.52 g/mol
Molecular Formula C25H30N2O5
Exact Mass 438.215472 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID F1Ew1CtxjsB
Name (3S)-2-[(2S)-2-[[(1S)-1-carbethoxy-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H30N2O5
InChI InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1
InChIKey JSDRRTOADPPCHY-HSQYWUDLSA-N
Molecular Weight 438.524 g/mol
SMILES OC([C@]1(N(C([C@@](N[C@@](CCc2ccccc2)(C(OCC)=O)[H])(C)[H])=O)Cc2ccccc2C1)[H])=O
SPLASH splash10-01b9-4976000000-6ae78fac1d9e827f281a
Synonyms (3S)-2-[(2S)-2-[[(1S)-1-carbethoxy-3-phenyl-propyl]ammonio]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (3S)-2-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl]azaniumyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]ammonio]-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
Wiley ID 1509853