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Molecule
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
Identifiers
CAS Registry Number
20263-06-3
SMILES
NC(CP(=O)(O)O)C(=O)O
InChI Key
LBTABPSJONFLPO-UHFFFAOYSA-N
InChI
InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
Names and Synonyms
- 2-Amino-3-Phosphonopropionic Acid Synonym
- Alanine, 3-phosphono- Synonym
- 3-Phosphonoalanine Synonym
- α-Amino-β-phosphonopropionic acid Synonym
- Phosphonic acid, (2-amino-2-carboxyethyl)- Synonym
- 2-Amino-3-phosphonopropionic acid Synonym
- DL-2-Amino-2-carboxyethylphosphonic acid Synonym
- DL-2-Amino-3-phosphonopropionic acid Synonym
- DL-2-Amino-3-phosphonopropionate Synonym
- (±)-2-Amino-3-phosphonopropionic acid Synonym
- 3-Phosphono-DL-alanine Synonym
- (±)-2-Amino-3-phosphonopropanoic acid Synonym
- NSC 30078 Synonym
- 2-Amino-3-phosphonopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.07 g/mol | CAS Common Chemistry |
| 169.07299999999998 g/mol | RDKit | |
| 169.073 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 |
| 120.85 Ų | RDKit | |
| LogP | -1.4240000000000002 | RDKit |
| -1.424 | RDKit | |
| Molar Refractivity | 32.5223 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 169.01400898600002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 169.07 g/mol. Edit any field — others recompute live.
