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Molecule
(Αs)-Α-Amino-3-Thiophenepropanoic Acid
CAS: 3685-51-6 · C7H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3685-51-6
- Molecular Formula
- C7H9NO2S
- Molecular Mass
- 171.22 g/mol
Identifiers
CAS Registry Number
3685-51-6
SMILES
N[C@@H](Cc1ccsc1)C(=O)O
InChI Key
VOIZSAUUYAGTMS-LURJTMIESA-N
InChI
InChI=1S/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1
Names and Synonyms
- (Αs)-Α-Amino-3-Thiophenepropanoic Acid Common Name
- 3-Thiophenepropanoic acid, α-amino-, (αS)- Synonym
- 3-Thiophenepropanoic acid, α-amino-, (S)- Synonym
- (αS)-α-Amino-3-thiophenepropanoic acid Synonym
- 3-(3-Thienyl)-L-alanine Synonym
- β-(3-Thienyl)-L-alanine Synonym
- (2S)-2-Amino-3-(thiophen-3-yl)propanoic acid Synonym
- (S)-2-Amino-3-(thiophen-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.22 g/mol | CAS Common Chemistry |
| 171.22099999999998 g/mol | RDKit | |
| 171.221 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VOIZSAUUYAGTMS-LURJTMIESA-N | CAS Common Chemistry |
| Name | (αS)-α-Amino-3-thiophenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.7025000000000001 | RDKit |
| 0.7025 | RDKit | |
| 0.75 | chempirical lib | |
| Molar Refractivity | 43.63420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 171.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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
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MW = 171.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2S.
