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(+)-3-Amino-3-Phenylpropanoic Acid
CAS: 13921-90-9 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13921-90-9
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
(+)-3-Amino-3-Phenylpropanoic Acid
Benzenepropanoic acid, β-amino-, (βR)-
Hydrocinnamic acid, β-amino-, L-
Benzenepropanoic acid, β-amino-, (R)-
(βR)-β-Aminobenzenepropanoic acid
L-β-Phenyl-β-alanine
L-3-Amino-3-phenylpropionic acid
(R)-3-Amino-3-phenylpropionic acid
(+)-3-Amino-3-phenylpropanoic acid
(R)-3-Amino-3-phenylpropanoic acid
(R)-β-Phenylalanine
(R)-3-Phenyl-β-alanine
(3R)-3-Amino-3-phenylpropanoic acid
Identifiers:
SMILES:
N[C@H](CC(=O)O)c1ccccc1
InChI:
InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
Key Properties
Melting Point
242-246 °C @ Solvent: Water, Acetone
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 | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UJOYFRCOTPUKAK-MRVPVSSYSA-N | CAS Common Chemistry |
| Melting Point | 242-246 °C @ Solvent: Water, Acetone | CAS Common Chemistry |
| Name | (+)-3-Amino-3-phenylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.1611 | RDKit |
| Molar Refractivity | 45.62320000000002 | RDKit |
