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Molecule
D-Phenylalanine
CAS: 673-06-3 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 673-06-3
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
673-06-3
SMILES
N[C@H](Cc1ccccc1)C(=O)O
InChI Key
COLNVLDHVKWLRT-MRVPVSSYSA-N
InChI
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
Names and Synonyms
- D-Phenylalanine Synonym
- D-Phenylalanine Synonym
- Alanine, phenyl-, D- Synonym
- D-α-Amino-β-phenylpropionic acid Synonym
- (R)-Phenylalanine Synonym
- (R)-(+)-Phenylalanine Synonym
- D-(+)-Phenylalanine Synonym
- NSC 25005 Synonym
- Endorphenyl Synonym
- (R)-2-Amino-3-phenylpropionic acid Synonym
- (R)-3-Phenyl-2-aminopropanoic acid Synonym
- (αS)-α-Aminobenzeneethanol Synonym
- (2R)-2-Amino-3-phenyl-propanoic acid Synonym
- (2R)-2-Azaniumyl-3-phenylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999995 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=COLNVLDHVKWLRT-MRVPVSSYSA-N | CAS Common Chemistry |
| Melting Point | 122 °C | CAS Common Chemistry |
| Name | D-Phenylalanine | 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 | 0.641 | RDKit |
| Molar Refractivity | 45.75720000000002 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
9
8
7
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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
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MW = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
