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N-[(1S)-1-Carboxyethyl]-L-Norvaline 1-Ethyl Ester
CAS: 82834-12-6 | C10H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82834-12-6
Molecular Formula:
C10H19NO4
Molecular Mass:
217.27 g/mol
Names and Synonyms:
N-[(1S)-1-Carboxyethyl]-L-Norvaline 1-Ethyl Ester
L-Norvaline, N-[(1S)-1-carboxyethyl]-, 1-ethyl ester
L-Norvaline, N-(1-carboxyethyl)-, 1-ethyl ester, (S)-
N-[(1S)-1-Carboxyethyl]-L-norvaline 1-ethyl ester
Identifiers:
SMILES:
CCC[C@H](N[C@@H](C)C(=O)O)C(=O)OCC
InChI:
InChI=1S/C10H19NO4/c1-4-6-8(10(14)15-5-2)11-7(3)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m0/s1
Key Properties
Melting Point
148 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
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 | 217.27 g/mol | CAS Common Chemistry |
| 217.26499999999996 g/mol | RDKit | |
| 217.131408088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(C(=O)OCC)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO4/c1-4-6-8(10(14)15-5-2)11-7(3)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AUVAVXHAOCLQBF-YUMQZZPRSA-N | CAS Common Chemistry |
| Melting Point | 148 °C | CAS Common Chemistry |
| Name | N-[(1S)-1-Carboxyethyl]-L-norvaline 1-ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.63000000000001 Ų | RDKit |
| LogP | 0.7809000000000001 | RDKit |
| Molar Refractivity | 55.56250000000003 | RDKit |
