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Ap5
CAS: 76326-31-3 | C5H12NO5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76326-31-3
Molecular Formula:
C5H12NO5P
Molecular Mass:
197.13 g/mol
Names and Synonyms:
Ap5
DL-2-Amino-5-phosphonopentanoic acid
AP 5 (amino acid)
2-Amino-5-phosphonovaleric acid
2-Amino-5-phosphonopentanoic acid
2-APV
APV
2-Azaniumyl-5-phosphonopentanoate
Norvaline, 5-phosphono-
DL-Norvaline, 5-phosphono-
5-Phosphononorvaline
DL-2-Amino-5-phosphonovaleric acid
(±)-2-Amino-5-phosphonovaleric acid
(±)-2-Amino-5-phosphonopentanoic acid
5-Phosphono-DL-norvaline
AP 5
Identifiers:
SMILES:
NC(CCCP(=O)(O)O)C(=O)O
InChI:
InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)
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 | 197.13 g/mol | CAS Common Chemistry |
| 197.127 g/mol | RDKit | |
| 197.045309114 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/AP5 | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCCP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VOROEQBFPPIACJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-5-phosphonovaleric acid | CAS Common Chemistry |
| AP5 | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.85000000000001 Ų | RDKit |
| LogP | -0.6438000000000004 | RDKit |
| Molar Refractivity | 41.75630000000001 | RDKit |
