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Molecule
N-[(2′-Cyano[1,1′-Biphenyl]-4-Yl)Methyl]-L-Valine Methyl Ester Hydrochloride (1:1)
CAS: 482577-59-3 · C20H23ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 482577-59-3
- Molecular Formula
- C20H23ClN2O2
- Molecular Mass
- 358.87 g/mol
Identifiers
CAS Registry Number
482577-59-3
SMILES
COC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C.Cl
InChI Key
AZQXUWUZQLZNIM-FYZYNONXSA-N
InChI
InChI=1S/C20H22N2O2.ClH/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21;/h4-11,14,19,22H,13H2,1-3H3;1H/t19-;/m0./s1
Names and Synonyms
- N-[(2′-Cyano[1,1′-Biphenyl]-4-Yl)Methyl]-L-Valine Methyl Ester Hydrochloride (1:1) Synonym
- L-Valine, N-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-, methyl ester, hydrochloride (1:1) Synonym
- L-Valine, N-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-, methyl ester, monohydrochloride Synonym
- N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester hydrochloride (1:1) Synonym
- (S)-Methyl 2-(((2′-cyano-[1,1′-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.87 g/mol | CAS Common Chemistry |
| 358.8690000000001 g/mol | RDKit | |
| 358.869 g/mol | RDKit | |
| 358.866 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N#CC=1C=CC=CC1C=2C=CC(=CC2)CNC(C(=O)OC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2O2.ClH/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21;/h4-11,14,19,22H,13H2,1-3H3;1H/t19-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AZQXUWUZQLZNIM-FYZYNONXSA-N | CAS Common Chemistry |
| Melting Point | 186 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.12 Ų | RDKit |
| LogP | 3.9342800000000033 | RDKit |
| 3.9343 | RDKit | |
| 4.08 | chempirical lib | |
| Molar Refractivity | 101.32270000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 358.144805656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 358.87 g/mol. Edit any field — others recompute live.
