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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
Identifiers
CAS Registry Number
270263-05-3
SMILES
N[C@H](CC(=O)O)Cc1ccco1
InChI Key
ZIAIKPBTLUWDMG-LURJTMIESA-N
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
Names and Synonyms
- (Βs)-Β-Amino-2-Furanbutanoic Acid Common Name
- 2-Furanbutanoic acid, β-amino-, (βS)- Synonym
- (βS)-β-Amino-2-furanbutanoic acid Synonym
- (S)-3-Amino-4-(2-furyl)butyric acid Synonym
- (S)-3-Amino-4-(2-furyl)butanoic acid Synonym
- (3S)-3-Amino-4-(furan-2-yl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.18 g/mol | CAS Common Chemistry |
| 169.17999999999998 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 |
| 76.46 Ų | RDKit | |
| LogP | 0.6240999999999994 | RDKit |
| 0.6241 | RDKit | |
| Molar Refractivity | 42.64020000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 169.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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
Related
Related molecules
Other compounds with formula C8H11NO3.
