[Synonyms]
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: (2S)-3-(2,4-dimethoxyphenyl)-N-(2,
5-dimethylphenyl)-2-(2H-tetrazol-5-yl)propanamide
Canonical SMILES: CC1=CC(=C(C=C1)C)NC(=O)C(CC2=C(C=C(C=C2)OC)OC)C3=NNN=N3
Isomeric SMILES: CC1=CC(=C(C=C1)C)NC(=O)[C@@H](CC2=C(C=C(C=C2)OC)OC)C3=NNN=N3
InChI: InChI=1/C20H23N5O3/c1-12-5-6-13(2)17(9-12)21-20(26)16(19-22-24-25-23-19)
10-14-7-8-15(27-3)11-18(14)28-4/h5-9,11,16H,10H2,1-4H3,(H,21,26)(H,22,
23,24,25)/t16-/m0/s1/f/h21,24H
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 381.42832 [g/mol] |
| Molecular Formula | C20H23N5O3 |
| XLogP | 3.4 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 7 |
| Rotatable Bond Count | 7 |
| Tautomer Count | 4 |
| Exact Mass | 381.18009 |
| MonoIsotopic Mass | 381.18009 |
| Topological Polar Surface Area | 102 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 508 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 1 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: (2S)-3-(2,4-dimethoxyphenyl)-N-(2,
5-dimethylphenyl)-2-(2H-tetrazol-5-yl)propanamide
Canonical SMILES: CC1=CC(=C(C=C1)C)NC(=O)C(CC2=C(C=C(C=C2)OC)OC)C3=NNN=N3
Isomeric SMILES: CC1=CC(=C(C=C1)C)NC(=O)[C@@H](CC2=C(C=C(C=C2)OC)OC)C3=NNN=N3
InChI: InChI=1/C20H23N5O3/c1-12-5-6-13(2)17(9-12)21-20(26)16(19-22-24-25-23-19)
10-14-7-8-15(27-3)11-18(14)28-4/h5-9,11,16H,10H2,1-4H3,(H,21,26)(H,22,
23,24,25)/t16-/m0/s1/f/h21,24H
