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Molecule
4-(Phenylmethyl) Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Aspartate
CAS: 150009-58-8 · C26H23NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150009-58-8
- Molecular Formula
- C26H23NO6
- Molecular Mass
- 445.47 g/mol
Identifiers
CAS Registry Number
150009-58-8
SMILES
O=C(C[C@@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1
InChI Key
OQGAELAJEGGNKG-HSZRJFAPSA-N
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
Names and Synonyms
- 4-(Phenylmethyl) Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Aspartate Systematic Name
- D-Aspartic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 4-(phenylmethyl) ester Synonym
- 4-(Phenylmethyl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-aspartate Synonym
- (2R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.47 g/mol | CAS Common Chemistry |
| 445.4710000000002 g/mol | RDKit | |
| 445.471 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 |
| 105.42 Ų | RDKit | |
| LogP | 4.316200000000004 | RDKit |
| 4.3162 | RDKit | |
| Molar Refractivity | 122.01560000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1923 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 445.15253745599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 445.47 g/mol. Edit any field — others recompute live.
