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(4S,5S,R)-4-methoxycarbonyl-5-(N-benzyl-N-methylbenzylamino)-5-phenyl-pentanoic acid

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(4S,5S,R)-4-methoxycarbonyl-5-(N-benzyl-N-methylbenzylamino)-5-phenyl-pentanoic acid
SpectraBase Compound ID DVQru8hpgEv
InChI InChI=1S/C28H31NO4/c1-21(23-14-8-4-9-15-23)29(20-22-12-6-3-7-13-22)27(24-16-10-5-11-17-24)25(28(32)33-2)18-19-26(30)31/h3-17,21,25,27H,18-20H2,1-2H3,(H,30,31)/t21-,25+,27-/m1/s1
InChIKey WVXLYCXTCIVTQW-NKPLSRDGSA-N
Mol Weight 445.56 g/mol
Molecular Formula C28H31NO4
Exact Mass 445.225308 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GagAD6jbVDo
Name (4S,5S,R)-4-Methoxycarbonyl-5-(N-benzyl-N-methylbenzylamino)-5-phenyl-pentanoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 445.225308478 u
Formula C28H31NO4
InChI InChI=1S/C28H31NO4/c1-21(23-14-8-4-9-15-23)29(20-22-12-6-3-7-13-22)27(24-16-10-5-11-17-24)25(28(32)33-2)18-19-26(30)31/h3-17,21,25,27H,18-20H2,1-2H3,(H,30,31)/t21-,25+,27-/m1/s1
InChIKey WVXLYCXTCIVTQW-NKPLSRDGSA-N
Molecular Weight 445.559 g/mol
SMILES [C@](N(CC=1C=CC=CC1)[C@@]([C@@](C(=O)OC)(CCC(O)=O)[H])(C1=CC=CC=C1)[H])(C)(C=1C=CC=CC1)[H]