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Molecule
N-[(4-Methylphenyl)Sulfonyl]-L-Alanine 1H-Indol-3-Yl Ester
CAS: 75062-54-3 · C18H18N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75062-54-3
- Molecular Formula
- C18H18N2O4S
- Molecular Mass
- 358.42 g/mol
Identifiers
CAS Registry Number
75062-54-3
SMILES
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2c[nH]c3ccccc23)cc1
InChI Key
CBIVSVOVPJAVRE-ZDUSSCGKSA-N
InChI
InChI=1S/C18H18N2O4S/c1-12-7-9-14(10-8-12)25(22,23)20-13(2)18(21)24-17-11-19-16-6-4-3-5-15(16)17/h3-11,13,19-20H,1-2H3/t13-/m0/s1
Names and Synonyms
- N-[(4-Methylphenyl)Sulfonyl]-L-Alanine 1H-Indol-3-Yl Ester Common Name
- L-Alanine, N-[(4-methylphenyl)sulfonyl]-, 1H-indol-3-yl ester Synonym
- N-[(4-Methylphenyl)sulfonyl]-L-alanine 1H-indol-3-yl ester Synonym
- Taloxin Synonym
- N-Tosyl-L-alanyloxy)-indole Synonym
- (S)-1H-Indol-3-yl 2-(4-methylphenylsulfonamido)propanoate Synonym
- N-Tosyl-L-alanine 3-indoxyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.42 g/mol | CAS Common Chemistry |
| 358.4190000000001 g/mol | RDKit | |
| 358.419 g/mol | RDKit | |
| 359.42 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1=CNC=2C=CC=CC12)C(NS(=O)(=O)C3=CC=C(C=C3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N2O4S/c1-12-7-9-14(10-8-12)25(22,23)20-13(2)18(21)24-17-11-19-16-6-4-3-5-15(16)17/h3-11,13,19-20H,1-2H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CBIVSVOVPJAVRE-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | N-[(4-Methylphenyl)sulfonyl]-L-alanine 1H-indol-3-yl ester | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.25999999999999 Ų | RDKit |
| 88.26 Ų | RDKit | |
| LogP | 2.7487200000000014 | RDKit |
| 2.7487 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 94.89620000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 358.09872805599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 358.42 g/mol. Edit any field — others recompute live.
