A1A5E
(2S)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid
| Created: | 2024-09-09 |
| Last modified: | 2025-06-11 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 36 |
| Chiral Atom Count | 1 |
| Bond Count | 37 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
|---|---|
| Name | (2S)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-2-methyl-3-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)carbonylamino]propanoic acid |
| Formula | C14 H16 N2 O4 |
| Molecular Weight | 276.288 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(C)CNC(=O)c1ccc2NC(=O)CCc2c1 |
| SMILES | CACTVS | 3.385 | C[CH](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O)=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(CNC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | C[C@@H](CNC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C14H16N2O4/c1-8(14(19)20)7-15-13(18)10-2-4-11-9(6-10)3-5-12(17)16-11/h2,4,6,8H,3,5,7H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t8-/m0/s1 |
| InChIKey | InChI | 1.06 | KEZSUZCBIFWAEA-QMMMGPOBSA-N |
