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N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-5-Methyl-L-Norleucine
CAS: 180414-94-2 | C22H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
180414-94-2
Molecular Formula:
C22H25NO4
Molecular Mass:
367.45 g/mol
Names and Synonyms:
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-5-Methyl-L-Norleucine
L-Norleucine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-5-methyl-
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-5-methyl-L-norleucine
(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-methylhexanoic acid
Identifiers:
SMILES:
CC(C)CC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI:
InChI=1S/C22H25NO4/c1-14(2)11-12-20(21(24)25)23-22(26)27-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,11-13H2,1-2H3,(H,23,26)(H,24,25)/t20-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
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 | 367.45 g/mol | CAS Common Chemistry |
| 367.4450000000001 g/mol | RDKit | |
| 367.17835828 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H25NO4/c1-14(2)11-12-20(21(24)25)23-22(26)27-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,11-13H2,1-2H3,(H,23,26)(H,24,25)/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UJOQOPBFLFQOJJ-FQEVSTJZSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-5-methyl-L-norleucine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.618900000000004 | RDKit |
| Molar Refractivity | 105.23260000000006 | RDKit |
