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Molecule
(2S)-2-Amino-4-Phosphonobutanoic Acid
CAS: 23052-81-5 · C4H10NO5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23052-81-5
- Molecular Formula
- C4H10NO5P
- Molecular Mass
- 183.10 g/mol
Identifiers
CAS Registry Number
23052-81-5
SMILES
N[C@@H](CCP(=O)(O)O)C(=O)O
InChI Key
DDOQBQRIEWHWBT-VKHMYHEASA-N
InChI
InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
Names and Synonyms
- (2S)-2-Amino-4-Phosphonobutanoic Acid Common Name
- Butanoic acid, 2-amino-4-phosphono-, (2S)- Synonym
- Butyric acid, 2-amino-4-phosphono-, L- Synonym
- Butanoic acid, 2-amino-4-phosphono-, (S)- Synonym
- (2S)-2-Amino-4-phosphonobutanoic acid Synonym
- L-2-Amino-4-phosphonobutyric acid Synonym
- L-(+)-2-Amino-4-phosphonobutyric acid Synonym
- L-2-Amino-4-phosphonobutanoic acid Synonym
- L-APB Synonym
- (S)-2-Amino-4-phosphonobutanoic acid Synonym
- S-(+)-2-Amino-4-phosphonobutanoic acid Synonym
- L-AP 4 Synonym
- L-AP 4 Synonym
- (S)-2-Amino-4-phosphonobutyric acid Synonym
- (2S)-2-Amino-4-phosphonobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.10 g/mol | CAS Common Chemistry |
| 183.1 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDOQBQRIEWHWBT-VKHMYHEASA-N | CAS Common Chemistry |
| Name | (2S)-2-Amino-4-phosphonobutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.85000000000001 Ų | RDKit |
| 120.85 Ų | RDKit | |
| LogP | -1.0339000000000003 | RDKit |
| -1.0339 | RDKit | |
| Molar Refractivity | 37.1393 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 183.02965905 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 183.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10NO5P.
