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Molecule
(-)-3-Amino-3-Phenylpropanoic Acid
CAS: 40856-44-8 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40856-44-8
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
40856-44-8
SMILES
N[C@@H](CC(=O)O)c1ccccc1
InChI Key
UJOYFRCOTPUKAK-QMMMGPOBSA-N
InChI
InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
Names and Synonyms
- (-)-3-Amino-3-Phenylpropanoic Acid Common Name
- Benzenepropanoic acid, β-amino-, (βS)- Synonym
- Benzenepropanoic acid, β-amino-, (S)- Synonym
- (βS)-β-Aminobenzenepropanoic acid Synonym
- (S)-3-Amino-3-phenylpropionic acid Synonym
- (-)-β-Aminobenzenepropanoic acid Synonym
- (-)-3-Amino-3-phenylpropanoic acid Synonym
- D-3-Amino-3-phenylpropionic acid Synonym
- (S)-3-Amino-3-phenylpropanoic acid Synonym
- (S)-β-Phenylalanine Synonym
- (3S)-3-Amino-3-phenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UJOYFRCOTPUKAK-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 251-253 °C @ Solvent: Water, Acetone | CAS Common Chemistry |
| Name | (-)-3-Amino-3-phenylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | 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 | 1.1611 | RDKit |
| 1.2 | chempirical lib | |
| Molar Refractivity | 45.62320000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 165.078978592 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
