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Molecule
Glycylphenylalanine
CAS: 721-66-4 · C11H14N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 721-66-4
- Molecular Formula
- C11H14N2O3
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
721-66-4
SMILES
NCC(O)=NC(Cc1ccccc1)C(=O)O
InChI Key
JBCLFWXMTIKCCB-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)
Names and Synonyms
- Glycylphenylalanine Synonym
- Phenylalanine, glycyl- Synonym
- Alanine, N-glycyl-3-phenyl-, DL- Synonym
- Phenylalanine, N-glycyl- Synonym
- Glycylphenylalanine Synonym
- Glycyl-DL-phenylalanine Synonym
- NSC 122028 Synonym
- 2-((2-Aminoacetyl)amino)-3-phenylpropanoic acid Synonym
- 2-(2-Aminoacetamido)-3-phenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)CN)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=JBCLFWXMTIKCCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C (decomp) | CAS Common Chemistry |
| Name | Glycylphenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 0.5974999999999997 | RDKit |
| 0.5975 | RDKit | |
| Molar Refractivity | 60.688000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 222.100442308 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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| 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 = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O3.
