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Molecule
L-Aspartyl-L-Phenylalanine
CAS: 13433-09-5 · C13H16N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13433-09-5
- Molecular Formula
- C13H16N2O5
- Molecular Mass
- 280.28 g/mol
Identifiers
CAS Registry Number
13433-09-5
SMILES
N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
InChI Key
YZQCXOFQZKCETR-UWVGGRQHSA-N
InChI
InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
Names and Synonyms
- L-Aspartyl-L-Phenylalanine Synonym
- L-Phenylalanine, L-α-aspartyl- Synonym
- Succinamic acid, 3-amino-N-(α-carboxyphenethyl)-, stereoisomer Synonym
- L-Phenylalanine, N-L-α-aspartyl- Synonym
- L-α-Aspartyl-L-phenylalanine Synonym
- α-L-Aspartyl-L-phenylalanine Synonym
- L-Aspartyl-L-phenylalanine Synonym
- Demethylaspartame Synonym
- α-Aspartylphenylalanine Synonym
- 79: PN: WO2004069165 PAGE: 67 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.28 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(N)C(=O)NC(C(=O)O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YZQCXOFQZKCETR-UWVGGRQHSA-N | CAS Common Chemistry |
| Name | L-Aspartyl-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 133.21 Ų | RDKit |
| LogP | 0.4408 | RDKit |
| Molar Refractivity | 71.86180000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 280.105921612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
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 = 280.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16N2O5.
