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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N-Methyl-D-Leucine
CAS: 103478-63-3 · C22H25NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103478-63-3
- Molecular Formula
- C22H25NO4
- Molecular Mass
- 367.45 g/mol
Identifiers
CAS Registry Number
103478-63-3
SMILES
CC(C)C[C@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChI Key
BUJQSIPFDWLNDC-HXUWFJFHSA-N
InChI
InChI=1S/C22H25NO4/c1-14(2)12-20(21(24)25)23(3)22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,12-13H2,1-3H3,(H,24,25)/t20-/m1/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N-Methyl-D-Leucine Synonym
- D-Leucine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-D-leucine Synonym
- N-(9-Fluorenylmethoxycarbonyl)-N-methyl-D-leucine Synonym
- (R)-2-[[[(9H-Fluoren-9-yl)methoxy]carbonyl](methyl)amino]-4-methylpentanoic acid Synonym
- (2R)-2-[9H-Fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.45 g/mol | CAS Common Chemistry |
| 367.44500000000005 g/mol | RDKit | |
| 367.445 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N(C(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H25NO4/c1-14(2)12-20(21(24)25)23(3)22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,12-13H2,1-3H3,(H,24,25)/t20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BUJQSIPFDWLNDC-HXUWFJFHSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methyl-D-leucine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 4.366600000000004 | RDKit |
| 4.3666 | RDKit | |
| Molar Refractivity | 103.71080000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 367.17835828 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 |
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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 = 367.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H25NO4.
