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(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
Names and Synonyms:
(2S)-2-Amino-4-Phosphonobutanoic Acid
Butanoic acid, 2-amino-4-phosphono-, (2S)-
Butyric acid, 2-amino-4-phosphono-, L-
Butanoic acid, 2-amino-4-phosphono-, (S)-
(2S)-2-Amino-4-phosphonobutanoic acid
L-2-Amino-4-phosphonobutyric acid
L-(+)-2-Amino-4-phosphonobutyric acid
L-2-Amino-4-phosphonobutanoic acid
L-APB
(S)-2-Amino-4-phosphonobutanoic acid
S-(+)-2-Amino-4-phosphonobutanoic acid
L-AP 4
L-AP 4
(S)-2-Amino-4-phosphonobutyric acid
(2S)-2-Amino-4-phosphonobutanoic acid
Identifiers:
SMILES:
N[C@@H](CCP(=O)(O)O)C(=O)O
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
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 | 183.10 g/mol | CAS Common Chemistry |
| 183.1 g/mol | RDKit | |
| 183.02965905 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 |
| LogP | -1.0339000000000003 | RDKit |
| Molar Refractivity | 37.1393 | RDKit |
