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Molecule
3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-N-[(Phenylmethoxy)Carbonyl]-L-Alanine
CAS: 142855-80-9 · C26H24N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 142855-80-9
- Molecular Formula
- C26H24N2O6
- Molecular Mass
- 460.49 g/mol
Identifiers
CAS Registry Number
142855-80-9
SMILES
O=C(O)[C@H](CN=C(O)OCC1c2ccccc2-c2ccccc21)N=C(O)OCc1ccccc1
InChI Key
MVKNXKRRMCSKJJ-QHCPKHFHSA-N
InChI
InChI=1S/C26H24N2O6/c29-24(30)23(28-26(32)33-15-17-8-2-1-3-9-17)14-27-25(31)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,31)(H,28,32)(H,29,30)/t23-/m0/s1
Names and Synonyms
- 3-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-N-[(Phenylmethoxy)Carbonyl]-L-Alanine Systematic Name
- L-Alanine, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N-[(phenylmethoxy)carbonyl]- Synonym
- 3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-N-[(phenylmethoxy)carbonyl]-L-alanine Synonym
- (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-(((benzyloxy)carbonyl)amino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.49 g/mol | CAS Common Chemistry |
| 460.4860000000002 g/mol | RDKit | |
| 460.486 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NCC(NC(=O)OCC=4C=CC=CC4)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C26H24N2O6/c29-24(30)23(28-26(32)33-15-17-8-2-1-3-9-17)14-27-25(31)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,31)(H,28,32)(H,29,30)/t23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MVKNXKRRMCSKJJ-QHCPKHFHSA-N | CAS Common Chemistry |
| Name | 3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-N-[(phenylmethoxy)carbonyl]-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 120.94000000000001 Ų | RDKit |
| 120.94 Ų | RDKit | |
| LogP | 4.313500000000003 | RDKit |
| 4.3135 | RDKit | |
| Molar Refractivity | 127.32240000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1923 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 460.16343648799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 460.49 g/mol. Edit any field — others recompute live.
