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Molecule
[1,1′-Biphenyl]-4-Pentanoic Acid, Γ-Amino-Α-Methyl-, Ethyl Ester, Hydrochloride (1:1), (Αr,Γs)-
CAS: 149690-12-0 · C20H26ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149690-12-0
- Molecular Formula
- C20H26ClNO2
- Molecular Mass
- 347.89 g/mol
Identifiers
CAS Registry Number
149690-12-0
SMILES
CCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.Cl
InChI Key
MYJTZLYRAWUSLB-WSCVZUBPSA-N
InChI
InChI=1S/C20H25NO2.ClH/c1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;/h4-12,15,19H,3,13-14,21H2,1-2H3;1H/t15-,19+;/m1./s1
Names and Synonyms
- [1,1′-Biphenyl]-4-Pentanoic Acid, Γ-Amino-Α-Methyl-, Ethyl Ester, Hydrochloride (1:1), (Αr,Γs)- Systematic Name
- [1,1′-Biphenyl]-4-pentanoic acid, γ-amino-α-methyl-, ethyl ester, hydrochloride (1:1), (αR,γS)- Synonym
- [1,1′-Biphenyl]-4-pentanoic acid, γ-amino-α-methyl-, ethyl ester, hydrochloride, [S-(R*,S*)]- Synonym
- (2R,4S)-4-Amino-5-(biphenyl-4-yl)-2-methylpentanoic acid ethyl ester hydrochloride Synonym
- Ethyl (2R,4S)-5-([1,1′-biphenyl]-4-yl)-4-amino-2-methylpentanoate hydrochloride Synonym
- (2R,4S)-Ethyl-5-([1,1′-biphenyl]-4-yl)-4-amino-2-methylpentanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.89 g/mol | CAS Common Chemistry |
| 347.886 g/mol | RDKit | |
| 347.883 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)C(C)CC(N)CC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H25NO2.ClH/c1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;/h4-12,15,19H,3,13-14,21H2,1-2H3;1H/t15-,19+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYJTZLYRAWUSLB-WSCVZUBPSA-N | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4-pentanoic acid, γ-amino-α-methyl-, ethyl ester, hydrochloride (1:1), (αR,γS)- | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 4.234500000000003 | RDKit |
| 4.2345 | RDKit | |
| Molar Refractivity | 101.21940000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 347.165206752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 347.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H26ClNO2.
