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2-Amino-3-Phosphonopropionic Acid
CAS: 20263-06-3 | C3H8NO5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20263-06-3
Molecular Formula:
C3H8NO5P
Molecular Mass:
169.07 g/mol
Names and Synonyms:
2-Amino-3-Phosphonopropionic Acid
Alanine, 3-phosphono-
3-Phosphonoalanine
α-Amino-β-phosphonopropionic acid
Phosphonic acid, (2-amino-2-carboxyethyl)-
2-Amino-3-phosphonopropionic acid
DL-2-Amino-2-carboxyethylphosphonic acid
DL-2-Amino-3-phosphonopropionic acid
DL-2-Amino-3-phosphonopropionate
(±)-2-Amino-3-phosphonopropionic acid
3-Phosphono-DL-alanine
(±)-2-Amino-3-phosphonopropanoic acid
NSC 30078
2-Amino-3-phosphonopropanoic acid
Identifiers:
SMILES:
NC(CP(=O)(O)O)C(=O)O
InChI:
InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
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 | 169.07 g/mol | CAS Common Chemistry |
| 169.07299999999998 g/mol | RDKit | |
| 169.01400898600002 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=LBTABPSJONFLPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-3-phosphonopropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.85000000000001 Ų | RDKit |
| LogP | -1.4240000000000002 | RDKit |
| Molar Refractivity | 32.5223 | RDKit |
