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Chemical ID: 5859947
Chemical ID:
5859947
Name [?]:
methyl 2-[4-[(2-benzamido-3-methyl-butanoyl)aminoiminomethyl]-2-ethoxy-phenoxy]acetate
SMILES [?]:
CCOc1cc(ccc1OCC(=O)OC)C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2
InChi [?]:
InChI=1/C24H29N3O6/c1-5-32-20-13-17(11-12-19(20)33-15-21(28)31-4)14-25-27-24(30)22(16(2)3)26-23(29)18-9-7-6-8-10-18/h6-14,16,22H,5,15H2,1-4H3,(H,26,29)(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,23,24,15,2,31,30,32,29,33,7,8,5,16,11,22,6,28,9,4,12,21,26,19,17,25,18,13,27,20,14,3,10/E:(2,3)(7,8)(9,10)/rA:33cCCOCCCCCCOCCOOCCNNCOCCCCNCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s6;w16;s17;s18;d19;s19;s21;s22;s22;s21;s25;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.62451 |
Area: | 725.089 |
Solvation: | -8.50271 |
Coulombic: | -74.4833 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 455.504 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 4.03 |
LogP (Chemaxon): | 2.99 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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