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Chemical ID: 5136000
Chemical ID:
5136000
Name [?]:
2-amino-3-[bis(4-methoxyphenyl)-phenyl-methyl]sulfanyl-propanoic acid
SMILES [?]:
COc1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)OC)SCC(C(=O)O)N
InChi [?]:
InChI=1/C24H25NO4S/c1-28-20-12-8-18(9-13-20)24(17-6-4-3-5-7-17,30-16-22(25)23(26)27)19-10-14-21(29-2)15-11-19/h3-15,22H,16,25H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,23,13,12,14,11,15,5,7,17,21,4,8,18,20,25,10,6,16,3,19,26,27,9,30,28,29,2,22,24/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)(26,27)(28,29)/rA:30cCOCCCCCCCCCCCCCCCCCCCOCSCCCOON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s9;s16;d17;s18;d19;d16s20;s19;s22;s9;s24;s25;s26;d27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25NO4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3353 |
Area: | 629.246 |
Solvation: | -5.39583 |
Coulombic: | -58.7055 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 423.526 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.72 |
LogP (Chemaxon): | 2.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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