Back to Search
Molecule
Dencichine
CAS: 5302-45-4 · C5H8N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5302-45-4
- Molecular Formula
- C5H8N2O5
- Molecular Mass
- 176.13 g/mol
Identifiers
CAS Registry Number
5302-45-4
SMILES
N[C@@H](CNC(=O)C(=O)O)C(=O)O
InChI Key
NEEQFPMRODQIKX-REOHCLBHSA-N
InChI
InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1
Names and Synonyms
- Dencichine Synonym
- L-Alanine, 3-[(carboxycarbonyl)amino]- Synonym
- Oxamic acid, (2-amino-2-carboxyethyl)-, L- Synonym
- 3-[(Carboxycarbonyl)amino]-L-alanine Synonym
- β-N-Oxalyl-L-α,β-diaminopropionate Synonym
- β-N-Oxalyl-L-α,β-diaminopropionic acid Synonym
- BOAA Synonym
- Nβ-Oxalylamino-L-alanine Synonym
- Neurotoxin (Lathyrus sativus) Synonym
- L-3-Oxalylamino-2-aminopropionic acid Synonym
- Dencichin Synonym
- L-Dencichin Synonym
- 3-N-Oxalyl-L-2,3-diaminopropanoic acid Synonym
- ODAP Synonym
- β-N-Oxalo-L-α,β-diaminopropionic acid Synonym
- 3-N-Oxalyl-L-2,3-diaminopropionic acid Synonym
- Dencichine Synonym
- (S)-2-Amino-3-(carboxyformamido)propanoic acid Synonym
- (2S)-2-Amino-3-(carboxyformamido)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.13 g/mol | CAS Common Chemistry |
| 176.128 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)NCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NEEQFPMRODQIKX-REOHCLBHSA-N | CAS Common Chemistry |
| Name | Dencichine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 129.72 Ų | RDKit |
| LogP | -2.4009 | RDKit |
| Molar Refractivity | 36.256699999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 176.043321356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 176.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2O5.
