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Molecule
L-Phenylalanyl-L-Phenylalanine
CAS: 2577-40-4 · C18H20N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2577-40-4
- Molecular Formula
- C18H20N2O3
- Molecular Mass
- 312.37 g/mol
Identifiers
CAS Registry Number
2577-40-4
SMILES
N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
InChI Key
GKZIWHRNKRBEOH-HOTGVXAUSA-N
InChI
InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1
Names and Synonyms
- L-Phenylalanyl-L-Phenylalanine Synonym
- L-Phenylalanine, L-phenylalanyl- Synonym
- Alanine, 3-phenyl-N-(3-phenyl-L-alanyl)-, L- Synonym
- L-Phenylalanine, N-L-phenylalanyl- Synonym
- Alanine, 3-phenyl-N-3-phenyl-L-alanyl- Synonym
- L-Phenylalanyl-L-phenylalanine Synonym
- (Phenylalanyl)phenylalanine Synonym
- NSC 524136 Synonym
- 21: PN: US20050069551 PAGE: 16 claimed protein Synonym
- 10: PN: WO2010004535 PAGE: 31 claimed protein Synonym
- 110: PN: EP2161028 PAGE: 10 claimed protein Synonym
- L-Phe-L-Phe-OH Synonym
- 101: PN: WO2014145242 PAGE: 31 claimed protein Synonym
- L,L-Diphenylalanine Synonym
- Diphenylalanine Synonym
- 1: PN: WO2019190333 SEQID: 1 claimed protein Synonym
- 10: PN: CN112794917 SEQID: 10 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI | InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1 | CAS Common Chemistry |
| Molecular Mass | 312.37 g/mol | CAS Common Chemistry |
| 312.369 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)CC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI Key | InChIKey=GKZIWHRNKRBEOH-HOTGVXAUSA-N | CAS Common Chemistry |
| Melting Point | 131-133 °C @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | L-Phenylalanyl-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| 95.91 Ų | RDKit | |
| LogP | 2.2088 | RDKit |
| Molar Refractivity | 89.75500000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 312.1473924999999 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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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.
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MW = 312.37 g/mol. Edit any field — others recompute live.
