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Molecule
Amtolmetin Guacil
CAS: 87344-06-7 · C24H24N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87344-06-7
- Molecular Formula
- C24H24N2O5
- Molecular Mass
- 420.47 g/mol
Identifiers
CAS Registry Number
87344-06-7
SMILES
COc1ccccc1OC(=O)CN=C(O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C
InChI Key
CWJNMKKMGIAGDK-UHFFFAOYSA-N
InChI
InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)
Names and Synonyms
- Amtolmetin Guacil Common Name
- Glycine, N-[2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]-, 2-methoxyphenyl ester Synonym
- Glycine, N-[[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]-, 2-methoxyphenyl ester Synonym
- ST 679 Synonym
- MED 15 Synonym
- Amtolmetin guacil Synonym
- Amtolmethin guacil Synonym
- Amtolmetin guacyl Synonym
- Finrid TM Synonym
- (2-Methoxyphenyl)2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate Synonym
- 2-Methoxyphenyl 2-(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetamido)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.47 g/mol | CAS Common Chemistry |
| 420.46500000000015 g/mol | RDKit | |
| 420.465 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1OC)CNC(=O)CC2=CC=C(C(=O)C3=CC=C(C=C3)C)N2C | CAS Common Chemistry |
| InChI | InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27) | CAS Common Chemistry |
| InChI Key | InChIKey=CWJNMKKMGIAGDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-120 °C | CAS Common Chemistry |
| Name | Amtolmetin guacil | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.12 Ų | RDKit |
| 88.2 Ų | chempirical lib | |
| LogP | 3.6777200000000025 | RDKit |
| 3.6777 | RDKit | |
| Molar Refractivity | 117.28830000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2083 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 420.16852186799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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 = 420.47 g/mol. Edit any field — others recompute live.
