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Molecule
(2R)-2-Amino-2-Methyl-4-Pentenoic Acid
CAS: 96886-56-5 · C6H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96886-56-5
- Molecular Formula
- C6H11NO2
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
96886-56-5
SMILES
C=CC[C@@](C)(N)C(=O)O
InChI Key
QMBTZYHBJFPEJB-ZCFIWIBFSA-N
InChI
InChI=1S/C6H11NO2/c1-3-4-6(2,7)5(8)9/h3H,1,4,7H2,2H3,(H,8,9)/t6-/m1/s1
Names and Synonyms
- (2R)-2-Amino-2-Methyl-4-Pentenoic Acid Common Name
- 4-Pentenoic acid, 2-amino-2-methyl-, (2R)- Synonym
- 4-Pentenoic acid, 2-amino-2-methyl-, (R)- Synonym
- (2R)-2-Amino-2-methyl-4-pentenoic acid Synonym
- (R)-α-Allylalanine Synonym
- (R)-(+)-α-Allylalanine Synonym
- (2R)-2-Azaniumyl-2-methylpent-4-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(O)C(N)(C)CC=C | CAS Common Chemistry |
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.159 g/mol | RDKit | |
| 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 |
| 63.32 Ų | RDKit | |
| LogP | 0.3645000000000001 | RDKit |
| 0.3645 | RDKit | |
| Molar Refractivity | 35.04219999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 129.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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.
External Resources
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MW = 129.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO2.
