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Molecule
Albizziin
CAS: 1483-07-4 · C4H9N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1483-07-4
- Molecular Formula
- C4H9N3O3
- Molecular Mass
- 147.13 g/mol
Identifiers
CAS Registry Number
1483-07-4
SMILES
N=C(O)NC[C@H](N)C(=O)O
InChI Key
GZYFIMLSHBLMKF-REOHCLBHSA-N
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
Names and Synonyms
- Albizziin Synonym
- L-Alanine, 3-[(aminocarbonyl)amino]- Synonym
- Propionic acid, 2-amino-3-ureido- Synonym
- Albizziine Synonym
- Albizzine Synonym
- 3-[(Aminocarbonyl)amino]-L-alanine Synonym
- L-Albizziine Synonym
- Albizzin Synonym
- L-2-Amino-3-ureidopropionic acid Synonym
- Albizziin Synonym
- L-Albizziin Synonym
- L-β-Ureidoalanine Synonym
- NSC 132089 Synonym
- (2S)-2-Azaniumyl-3-(carbamoylamino)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.13 g/mol | CAS Common Chemistry |
| 147.13400000000001 g/mol | RDKit | |
| 147.134 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCC(N)C(=O)O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=GZYFIMLSHBLMKF-REOHCLBHSA-N | CAS Common Chemistry |
| Melting Point | 214-215 °C | CAS Common Chemistry |
| Name | Albizziin | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 119.42999999999999 Ų | RDKit |
| 119.43 Ų | RDKit | |
| 107.58 Ų | chempirical lib | |
| LogP | -1.51933 | RDKit |
| -1.5193 | RDKit | |
| Molar Refractivity | 33.96939999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 147.064391148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 147.13 g/mol. Edit any field — others recompute live.
