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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
Names and Synonyms:
Dencichine
L-Alanine, 3-[(carboxycarbonyl)amino]-
Oxamic acid, (2-amino-2-carboxyethyl)-, L-
3-[(Carboxycarbonyl)amino]-L-alanine
β-N-Oxalyl-L-α,β-diaminopropionate
β-N-Oxalyl-L-α,β-diaminopropionic acid
BOAA
Nβ-Oxalylamino-L-alanine
Neurotoxin (Lathyrus sativus)
L-3-Oxalylamino-2-aminopropionic acid
Dencichin
L-Dencichin
3-N-Oxalyl-L-2,3-diaminopropanoic acid
ODAP
β-N-Oxalo-L-α,β-diaminopropionic acid
3-N-Oxalyl-L-2,3-diaminopropionic acid
Dencichine
(S)-2-Amino-3-(carboxyformamido)propanoic acid
(2S)-2-Amino-3-(carboxyformamido)propanoic acid
Identifiers:
SMILES:
N[C@@H](CNC(=O)C(=O)O)C(=O)O
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
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 | 176.13 g/mol | CAS Common Chemistry |
| 176.128 g/mol | RDKit | |
| 176.043321356 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 | RDKit |
