S2R
Summary
Name: | (1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid |
Formula: | C21 H20 N2 O4 |
Formal charge: | 0 |
Formula weight: | 364.395 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid |
OpenEye OEToolkits | 2.0.7 | (1~{R},2~{R})-1-[[4-(cyclopropylcarbonylamino)phenyl]carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O)C1CC1 |
InChI | InChI | 1.06 | InChI=1S/C21H20N2O4/c24-19(12-5-6-12)22-15-9-7-13(8-10-15)20(25)23-18-16-4-2-1-3-14(16)11-17(18)21(26)27/h1-4,7-10,12,17-18H,5-6,11H2,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m1/s1 |
InChIKey | InChI | 1.06 | YTJWUPQJUKAHJM-MSOLQXFVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c3ccc(NC(=O)C4CC4)cc3 |
SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2ccccc2[CH]1NC(=O)c3ccc(NC(=O)C4CC4)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C[C@H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC(C2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O |