Back to Search
Molecule
L-2,4-Diaminobutyric Acid
CAS: 1758-80-1 · C4H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1758-80-1
- Molecular Formula
- C4H10N2O2
- Molecular Mass
- 118.14 g/mol
Identifiers
CAS Registry Number
1758-80-1
SMILES
NCC[C@H](N)C(=O)O
InChI Key
OGNSCSPNOLGXSM-VKHMYHEASA-N
InChI
InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
Names and Synonyms
- L-2,4-Diaminobutyric Acid Synonym
- Butanoic acid, 2,4-diamino-, (2S)- Synonym
- Butyric acid, 2,4-diamino-, L- Synonym
- Butanoic acid, 2,4-diamino-, (S)- Synonym
- (2S)-2,4-Diaminobutanoic acid Synonym
- L-α,γ-Diaminobutyric acid Synonym
- L-2,4-Diaminobutanoic acid Synonym
- (S)-2,4-Diaminobutyric acid Synonym
- L-2,4-Diaminobutyric acid Synonym
- L-2,4-Diamino-n-butyric acid Synonym
- L-DABA Synonym
- (2S)-2,4-Diaminobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.14 g/mol | CAS Common Chemistry |
| 118.13599999999998 g/mol | RDKit | |
| 118.136 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OGNSCSPNOLGXSM-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 216-218 °C | CAS Common Chemistry |
| Name | L-2,4-Diaminobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.34 Ų | RDKit |
| LogP | -1.2528999999999997 | RDKit |
| -1.2529 | RDKit | |
| Molar Refractivity | 29.2826 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 118.07422756 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 = 118.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10N2O2.
