| SpectraBase Spectrum ID |
6YxeyzMJRjt |
| Name |
Methyl (1S,2S,3S)-1-[benzyl((S)1'-phenylethyl)amino]-3-[(methoxycarbonyl)methyl]-2-indanecarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
457.225308478 u |
| Formula |
C29H31NO4 |
| InChI |
InChI=1S/C29H31NO4/c1-20(22-14-8-5-9-15-22)30(19-21-12-6-4-7-13-21)28-24-17-11-10-16-23(24)25(18-26(31)33-2)27(28)29(32)34-3/h4-17,20,25,27-28H,18-19H2,1-3H3/t20-,25+,27-,28+/m0/s1 |
| InChIKey |
JPQHCOTXSMAVAL-OLVGDHEJSA-N |
| Molecular Weight |
457.570 g/mol |
| SMILES |
[C@@]1([C@](N([C@](C2=CC=CC=C2)(C)[H])CC2=CC=CC=C2)(C=2C=CC=CC2[C@]1(CC(=O)OC)[H])[H])(C(=O)OC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.875211 |
![Methyl (1S,2S,3S)-1-[benzyl((S)1'-phenylethyl)amino]-3-[(methoxycarbonyl)methyl]-2-indanecarboxylate](/api/spectrum/6YxeyzMJRjt/structure.png?h=300&w=458 "Methyl (1S,2S,3S)-1-[benzyl((S)1'-phenylethyl)amino]-3-[(methoxycarbonyl)methyl]-2-indanecarboxylate")
