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4-(Phenylmethyl) Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Aspartate
CAS: 150009-58-8 | C26H23NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150009-58-8
Molecular Formula:
C26H23NO6
Molecular Mass:
445.47 g/mol
Names and Synonyms:
4-(Phenylmethyl) Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Aspartate
D-Aspartic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 4-(phenylmethyl) ester
4-(Phenylmethyl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-aspartate
(2R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid
Identifiers:
SMILES:
O=C(C[C@@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1
InChI:
InChI=1S/C26H23NO6/c28-24(32-15-17-8-2-1-3-9-17)14-23(25(29)30)27-26(31)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,31)(H,29,30)/t23-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.47 g/mol | CAS Common Chemistry |
| 445.4710000000002 g/mol | RDKit | |
| 445.15253745599995 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC(=O)OCC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H23NO6/c28-24(32-15-17-8-2-1-3-9-17)14-23(25(29)30)27-26(31)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,31)(H,29,30)/t23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OQGAELAJEGGNKG-HSZRJFAPSA-N | CAS Common Chemistry |
| Name | 4-(Phenylmethyl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-aspartate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.42000000000002 Ų | RDKit |
| LogP | 4.316200000000004 | RDKit |
| Molar Refractivity | 122.01560000000005 | RDKit |
