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Molecule
N-Formylmethionine-Leucyl-Phenylalanine
CAS: 59880-97-6 · C21H31N3O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59880-97-6
- Molecular Formula
- C21H31N3O5S
- Molecular Mass
- 437.56 g/mol
Identifiers
CAS Registry Number
59880-97-6
SMILES
CSCC[C@H](N=CO)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
InChI Key
PRQROPMIIGLWRP-BZSNNMDCSA-N
InChI
InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1
Names and Synonyms
- N-Formylmethionine-Leucyl-Phenylalanine Synonym
- L-Phenylalanine, N-formyl-L-methionyl-L-leucyl- Synonym
- L-Phenylalanine, N-[N-(N-formyl-L-methionyl)-L-leucyl]- Synonym
- N-Formyl-L-methionyl-L-leucyl-L-phenylalanine Synonym
- N-Formyl-Met-Leu-Phe-OH Synonym
- NSC 350593 Synonym
- 3: PN: WO2010089019 PAGE: 22 claimed protein Synonym
- N-Formyl-methionyl-leucyl-phenylalanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.56 g/mol | CAS Common Chemistry |
| 437.5620000000002 g/mol | RDKit | |
| 437.562 g/mol | RDKit | |
| 437.555 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Formylmethionine-leucyl-phenylalanine | CAS Common Chemistry |
| Canonical SMILES | O=CNC(C(=O)NC(C(=O)NC(C(=O)O)CC=1C=CC=CC1)CC(C)C)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PRQROPMIIGLWRP-BZSNNMDCSA-N | CAS Common Chemistry |
| Melting Point | 212-214 °C | CAS Common Chemistry |
| Name | N-Formyl-L-methionyl-L-leucyl-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.07 Ų | RDKit |
| LogP | 3.7180000000000017 | RDKit |
| 3.718 | RDKit | |
| 4.0 | chempirical lib | |
| Molar Refractivity | 122.84820000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 437.198442092 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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140
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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.
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MW = 437.56 g/mol. Edit any field — others recompute live.
