RPU
Summary
Name: | (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid |
Formula: | C18 H19 N O6 |
Formal charge: | 0 |
Formula weight: | 345.347 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid |
OpenEye OEToolkits | 2.0.7 | (3~{R})-3-(1,3-benzodioxol-5-yl)-3-[[(2~{R})-3-(furan-2-yl)-2-methyl-propanoyl]amino]propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(Cc1ccco1)C(=O)NC(CC(=O)O)c1ccc2OCOc2c1 |
InChI | InChI | 1.06 | InChI=1S/C18H19NO6/c1-11(7-13-3-2-6-23-13)18(22)19-14(9-17(20)21)12-4-5-15-16(8-12)25-10-24-15/h2-6,8,11,14H,7,9-10H2,1H3,(H,19,22)(H,20,21)/t11-,14-/m1/s1 |
InChIKey | InChI | 1.06 | UYBDWJKXHXPRQV-BXUZGUMPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Cc1occc1)C(=O)N[C@H](CC(O)=O)c2ccc3OCOc3c2 |
SMILES | CACTVS | 3.385 | C[CH](Cc1occc1)C(=O)N[CH](CC(O)=O)c2ccc3OCOc3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](Cc1ccco1)C(=O)N[C@H](CC(=O)O)c2ccc3c(c2)OCO3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(Cc1ccco1)C(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3 |