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(2R)-2-Amino-2-Methyl-4-Pentenoic Acid
CAS: 96886-56-5 | C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96886-56-5
Molecular Formula:
C6H11NO2
Molecular Weight:
129.159 g/mol
Names and Synonyms:
(2R)-2-Amino-2-Methyl-4-Pentenoic Acid
(2R)-2-Azaniumyl-2-methylpent-4-enoate
(R)-(+)-α-Allylalanine
(R)-α-Allylalanine
(2R)-2-Amino-2-methyl-4-pentenoic acid
4-Pentenoic acid, 2-amino-2-methyl-, (R)-
4-Pentenoic acid, 2-amino-2-methyl-, (2R)-
Identifiers:
SMILES:
C=CC[C@@](C)(N)C(=O)O
InChI:
InChI=1S/C6H11NO2/c1-3-4-6(2,7)5(8)9/h3H,1,4,7H2,2H3,(H,8,9)/t6-/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)(C)CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO2/c1-3-4-6(2,7)5(8)9/h3H,1,4,7H2,2H3,(H,8,9)/t6-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=QMBTZYHBJFPEJB-ZCFIWIBFSA-N None | Legacy Database |
| cas-melting-point | 296-299 °C None | Legacy Database |
| cas-name | (2R)-2-Amino-2-methyl-4-pentenoic acid None | Legacy Database |
| LogP | 0.3645000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.04219999999998 | RDKit |
