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(Βs)-Β-Amino-2-Furanbutanoic Acid
CAS: 270263-05-3 | C8H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270263-05-3
Molecular Formula:
C8H11NO3
Molecular Mass:
169.18 g/mol
Names and Synonyms:
(Βs)-Β-Amino-2-Furanbutanoic Acid
2-Furanbutanoic acid, β-amino-, (βS)-
(βS)-β-Amino-2-furanbutanoic acid
(S)-3-Amino-4-(2-furyl)butyric acid
(S)-3-Amino-4-(2-furyl)butanoic acid
(3S)-3-Amino-4-(furan-2-yl)butanoic acid
Identifiers:
SMILES:
N[C@H](CC(=O)O)Cc1ccco1
InChI:
InChI=1S/C8H11NO3/c9-6(5-8(10)11)4-7-2-1-3-12-7/h1-3,6H,4-5,9H2,(H,10,11)/t6-/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 | 169.18 g/mol | CAS Common Chemistry |
| 169.17999999999998 g/mol | RDKit | |
| 169.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)CC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO3/c9-6(5-8(10)11)4-7-2-1-3-12-7/h1-3,6H,4-5,9H2,(H,10,11)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZIAIKPBTLUWDMG-LURJTMIESA-N | CAS Common Chemistry |
| Name | (βS)-β-Amino-2-furanbutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.46000000000001 Ų | RDKit |
| LogP | 0.6240999999999994 | RDKit |
| Molar Refractivity | 42.64020000000002 | RDKit |
