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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 Mass:
129.16 g/mol
Names and Synonyms:
(2R)-2-Amino-2-Methyl-4-Pentenoic Acid
4-Pentenoic acid, 2-amino-2-methyl-, (2R)-
4-Pentenoic acid, 2-amino-2-methyl-, (R)-
(2R)-2-Amino-2-methyl-4-pentenoic acid
(R)-α-Allylalanine
(R)-(+)-α-Allylalanine
(2R)-2-Azaniumyl-2-methylpent-4-enoate
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
Key Properties
Melting Point
296-299 °C
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 | 129.16 g/mol | CAS Common Chemistry |
| 129.159 g/mol | RDKit | |
| 129.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)(C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c1-3-4-6(2,7)5(8)9/h3H,1,4,7H2,2H3,(H,8,9)/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QMBTZYHBJFPEJB-ZCFIWIBFSA-N | CAS Common Chemistry |
| Melting Point | 296-299 °C | CAS Common Chemistry |
| Name | (2R)-2-Amino-2-methyl-4-pentenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.3645000000000001 | RDKit |
| Molar Refractivity | 35.04219999999998 | RDKit |
