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Molecule
N-[(1S)-1-Carboxyethyl]-L-Norvaline 1-Ethyl Ester
CAS: 82834-12-6 · C10H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82834-12-6
- Molecular Formula
- C10H19NO4
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
82834-12-6
SMILES
CCC[C@H](N[C@@H](C)C(=O)O)C(=O)OCC
InChI Key
AUVAVXHAOCLQBF-YUMQZZPRSA-N
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
Names and Synonyms
- N-[(1S)-1-Carboxyethyl]-L-Norvaline 1-Ethyl Ester Synonym
- L-Norvaline, N-[(1S)-1-carboxyethyl]-, 1-ethyl ester Synonym
- L-Norvaline, N-(1-carboxyethyl)-, 1-ethyl ester, (S)- Synonym
- N-[(1S)-1-Carboxyethyl]-L-norvaline 1-ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.26499999999996 g/mol | RDKit | |
| 217.265 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 |
| 75.63 Ų | RDKit | |
| LogP | 0.7809000000000001 | RDKit |
| 0.7809 | RDKit | |
| Molar Refractivity | 55.56250000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 217.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 217.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H19NO4.
