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L-Leucine, N-Acetyl-, Compd. With (Αs)-3-Ethoxy-4-Methoxy-Α-[(Methylsulfonyl)Methyl]Benzenemethanamine (1:1)
CAS: 608141-43-1 | C20H34N2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
608141-43-1
Molecular Formula:
C20H34N2O7S
Molecular Mass:
446.57 g/mol
Names and Synonyms:
L-Leucine, N-Acetyl-, Compd. With (Αs)-3-Ethoxy-4-Methoxy-Α-[(Methylsulfonyl)Methyl]Benzenemethanamine (1:1)
L-Leucine, N-acetyl-, compd. with (αS)-3-ethoxy-4-methoxy-α-[(methylsulfonyl)methyl]benzenemethanamine (1:1)
(S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethylamine N-acetyl-L-leucine salt
Identifiers:
SMILES:
CC(O)=N[C@@H](CC(C)C)C(=O)O.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC
InChI:
InChI=1S/C12H19NO4S.C8H15NO3/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(2)4-7(8(11)12)9-6(3)10/h5-7,10H,4,8,13H2,1-3H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t10-;7-/m10/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 |
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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 | 446.57 g/mol | CAS Common Chemistry |
| 446.56600000000014 g/mol | RDKit | |
| 446.2086724279999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CC(C)C.O=S(=O)(C)CC(N)C1=CC=C(OC)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO4S.C8H15NO3/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(2)4-7(8(11)12)9-6(3)10/h5-7,10H,4,8,13H2,1-3H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t10-;7-/m10/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KJZXYHPZWRDLAR-JIJBYVMQSA-N | CAS Common Chemistry |
| Name | L-Leucine, N-acetyl-, compd. with (αS)-3-ethoxy-4-methoxy-α-[(methylsulfonyl)methyl]benzenemethanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 148.51 Ų | RDKit |
| LogP | 2.6004000000000014 | RDKit |
| Molar Refractivity | 117.41880000000008 | RDKit |
