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Chemical ID: 5856664
Chemical ID:
5856664
Name [?]:
2-[2-methoxy-4-[[3-methyl-2-(4-methylbenzoyl)amino-butanoyl]aminoiminomethyl]phenoxy]acetic acid
SMILES [?]:
Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(c(c2)OC)OCC(=O)O
InChi [?]:
InChI=1/C23H27N3O6/c1-14(2)21(25-22(29)17-8-5-15(3)6-9-17)23(30)26-24-12-16-7-10-18(19(11-16)31-4)32-13-20(27)28/h5-12,14,21H,13H2,1-4H3,(H,25,29)(H,26,30)(H,27,28)
InChi Info:
AuxInfo=1/1/N:13,14,1,27,3,7,21,4,6,22,25,19,29,12,2,20,5,23,24,30,11,8,15,18,10,17,31,32,9,16,26,28/E:(1,2)(5,6)(8,9)(27,28)/rA:32cCCCCCCCCONCCCCCONNCCCCCCCOCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s11;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s29;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.95266 |
Area: | 705.331 |
Solvation: | -8.6806 |
Coulombic: | -81.6694 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 441.477 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 3.73 |
LogP (Chemaxon): | 2.91 |
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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