Chemical ID: 5879523

CCCCC(CC)C(=O)N1C(CSC1c2ccc(cc2)C(C)(C)C)C(=O)O
Chemical ID:
5879523
Name [?]:
3-(2-ethylhexanoyl)-2-(4-tert-butylphenyl)-thiazolidine-4-carboxylic acid
SMILES [?]:
CCCCC(CC)C(=O)N1C(CSC1c2ccc(cc2)C(C)(C)C)C(=O)O
InChi [?]:
InChI=1/C22H33NO3S/c1-6-8-9-15(7-2)19(24)23-18(21(25)26)14-27-20(23)16-10-12-17(13-11-16)22(3,4)5/h10-13,15,18,20H,6-9,14H2,1-5H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,7,22,23,24,2,6,3,4,16,20,17,19,12,5,15,18,11,8,14,25,21,10,9,26,27,13/E:(3,4,5)(10,11)(12,13)(25,26)/rA:27cCCCCCCCCONCCSCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;s12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s21;s21;s11;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H33NO3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:3
ZAP Information [?]
Total:11.5332
Area:586.874
Solvation:-3.13865
Coulombic:-47.2985
Bond Count [?]
All:28
Single:23
Double:5
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:391.568
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.19
LogP (Chemaxon):5.9

Name Annotations

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Descriptor Annotations

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