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Molecule
Fmoc-L-Propargylglycine
CAS: 198561-07-8 · C20H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 198561-07-8
- Molecular Formula
- C20H17NO4
- Molecular Mass
- 335.36 g/mol
Identifiers
CAS Registry Number
198561-07-8
SMILES
C#CC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
DJGMNCKHNMRKFM-SFHVURJKSA-N
InChI
InChI=1S/C20H17NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h1,3-6,8-11,17-18H,7,12H2,(H,21,24)(H,22,23)/t18-/m0/s1
Names and Synonyms
- Fmoc-L-Propargylglycine Common Name
- 4-Pentynoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (2S)- Synonym
- 4-Pentynoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (S)- Synonym
- (2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-pentynoic acid Synonym
- Fmoc-L-propargylglycine Synonym
- (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)pent-4-ynoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.36 g/mol | CAS Common Chemistry |
| 335.3590000000001 g/mol | RDKit | |
| 335.359 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC#C | CAS Common Chemistry |
| InChI | InChI=1S/C20H17NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h1,3-6,8-11,17-18H,7,12H2,(H,21,24)(H,22,23)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DJGMNCKHNMRKFM-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 175-177 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Fmoc-L-propargylglycine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.2060000000000013 | RDKit |
| 3.206 | RDKit | |
| Molar Refractivity | 94.61060000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 335.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 335.36 g/mol. Edit any field — others recompute live.
