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[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
Names and Synonyms:
[1,1′-Biphenyl]-4-Pentanoic Acid, Γ-Amino-Α-Methyl-, Ethyl Ester, Hydrochloride (1:1), (Αr,Γs)-
[1,1′-Biphenyl]-4-pentanoic acid, γ-amino-α-methyl-, ethyl ester, hydrochloride (1:1), (αR,γS)-
[1,1′-Biphenyl]-4-pentanoic acid, γ-amino-α-methyl-, ethyl ester, hydrochloride, [S-(R*,S*)]-
(2R,4S)-4-Amino-5-(biphenyl-4-yl)-2-methylpentanoic acid ethyl ester hydrochloride
Ethyl (2R,4S)-5-([1,1′-biphenyl]-4-yl)-4-amino-2-methylpentanoate hydrochloride
(2R,4S)-Ethyl-5-([1,1′-biphenyl]-4-yl)-4-amino-2-methylpentanoate hydrochloride
Identifiers:
SMILES:
CCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.Cl
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
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 | 347.89 g/mol | CAS Common Chemistry |
| 347.886 g/mol | RDKit | |
| 347.165206752 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 101.21940000000004 | RDKit |
