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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N-Methyl-L-Valine
CAS: 84000-11-3 · C21H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84000-11-3
- Molecular Formula
- C21H23NO4
- Molecular Mass
- 353.42 g/mol
Identifiers
CAS Registry Number
84000-11-3
SMILES
CC(C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChI Key
YCXXXPZNQXXRIG-IBGZPJMESA-N
InChI
InChI=1S/C21H23NO4/c1-13(2)19(20(23)24)22(3)21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,23,24)/t19-/m0/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N-Methyl-L-Valine Common Name
- L-Valine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-valine Synonym
- N-(9-Fluorenylmethoxycarbonyl)-N-methylvaline Synonym
- (2S)-2-[9H-Fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoic acid Synonym
- (2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl](methyl)amino)-3-methylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.42 g/mol | CAS Common Chemistry |
| 353.41800000000006 g/mol | RDKit | |
| 353.418 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N(C(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H23NO4/c1-13(2)19(20(23)24)22(3)21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,23,24)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YCXXXPZNQXXRIG-IBGZPJMESA-N | CAS Common Chemistry |
| Melting Point | 187-189 °C | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 3.9765000000000033 | RDKit |
| 3.9765 | RDKit | |
| Molar Refractivity | 99.09380000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 353.162708216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 353.42 g/mol. Edit any field — others recompute live.
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