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Molecule
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
Identifiers
CAS Registry Number
76326-31-3
SMILES
NC(CCCP(=O)(O)O)C(=O)O
InChI Key
VOROEQBFPPIACJ-UHFFFAOYSA-N
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)
Names and Synonyms
- Ap5 Synonym
- DL-2-Amino-5-phosphonopentanoic acid Synonym
- AP 5 (amino acid) Synonym
- 2-Amino-5-phosphonovaleric acid Synonym
- 2-Amino-5-phosphonopentanoic acid Synonym
- 2-APV Synonym
- APV Synonym
- 2-Azaniumyl-5-phosphonopentanoate Synonym
- Norvaline, 5-phosphono- Synonym
- DL-Norvaline, 5-phosphono- Synonym
- 5-Phosphononorvaline Synonym
- DL-2-Amino-5-phosphonovaleric acid Synonym
- (±)-2-Amino-5-phosphonovaleric acid Synonym
- (±)-2-Amino-5-phosphonopentanoic acid Synonym
- 5-Phosphono-DL-norvaline Synonym
- AP 5 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.13 g/mol | CAS Common Chemistry |
| 197.127 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 |
| 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 |
| 120.85 Ų | RDKit | |
| LogP | -0.6438000000000004 | RDKit |
| -0.6438 | RDKit | |
| Molar Refractivity | 41.75630000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 197.045309114 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 197.13 g/mol. Edit any field — others recompute live.
