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Albizziin
CAS: 1483-07-4 | C4H9N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1483-07-4
Molecular Formula:
C4H9N3O3
Molecular Weight:
147.13400000000001 g/mol
Names and Synonyms:
Albizziin
L-Alanine, 3-[(aminocarbonyl)amino]-
Propionic acid, 2-amino-3-ureido-
Albizziine
Albizzine
3-[(Aminocarbonyl)amino]-L-alanine
L-Albizziine
Albizzin
L-2-Amino-3-ureidopropionic acid
Albizziin
L-Albizziin
L-β-Ureidoalanine
NSC 132089
(2S)-2-Azaniumyl-3-(carbamoylamino)propanoate
Identifiers:
SMILES:
N=C(O)NC[C@H](N)C(=O)O
InChI:
InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)NCC(N)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=GZYFIMLSHBLMKF-REOHCLBHSA-N None | Legacy Database |
| cas-melting-point | 214-215 °C None | Legacy Database |
| cas-name | Albizziin None | Legacy Database |
| LogP | -1.51933 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.13400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.064391148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 5 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 119.42999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.96939999999999 | RDKit |
