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Molecule
L-Phenylalanyl-L-Alanine
CAS: 3918-87-4 · C12H16N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3918-87-4
- Molecular Formula
- C12H16N2O3
- Molecular Mass
- 236.27 g/mol
Identifiers
CAS Registry Number
3918-87-4
SMILES
C[C@H](N=C(O)[C@@H](N)Cc1ccccc1)C(=O)O
InChI Key
MIDZLCFIAINOQN-WPRPVWTQSA-N
InChI
InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
Names and Synonyms
- L-Phenylalanyl-L-Alanine Synonym
- L-Alanine, L-phenylalanyl- Synonym
- Alanine, N-(3-phenyl-L-alanyl)-, L- Synonym
- L-Alanine, N-L-phenylalanyl- Synonym
- Alanine, N-(3-phenyl-L-alanyl)- Synonym
- L-Phenylalanyl-L-alanine Synonym
- 20: PN: WO2011146121 PAGE: 114 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.27 g/mol | CAS Common Chemistry |
| 236.27100000000002 g/mol | RDKit | |
| 236.271 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)CC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MIDZLCFIAINOQN-WPRPVWTQSA-N | CAS Common Chemistry |
| Melting Point | 241 °C (decomp) | CAS Common Chemistry |
| Name | L-Phenylalanyl-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| 95.91 Ų | RDKit | |
| LogP | 0.9859999999999998 | RDKit |
| 0.986 | RDKit | |
| Molar Refractivity | 65.28300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 236.116092372 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 |
|---|
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 = 236.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16N2O3.
