Chemical ID: 5943987

CC(C)CCN(Cc1nc(cs1)C(=O)OC)C(=O)c2ccc(cc2)C(C)(C)C
Chemical ID:
5943987
Name [?]:
methyl 2-[[isopentyl-(4-tert-butylbenzoyl)-amino]methyl]thiazole-4-carboxylate
SMILES [?]:
CC(C)CCN(Cc1nc(cs1)C(=O)OC)C(=O)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C22H30N2O3S/c1-15(2)11-12-24(13-19-23-18(14-28-19)21(26)27-6)20(25)16-7-9-17(10-8-16)22(3,4)5/h7-10,14-15H,11-13H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,26,27,28,16,20,24,21,23,4,5,7,11,2,19,22,10,8,17,13,25,9,6,18,14,15,12/E:(1,2)(3,4,5)(7,8)(9,10)/rA:28nCCCCCNCCNCCSCOOCCOCCCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;s8s11;s10;d13;s13;s15;s6;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H30N2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.0119
Area:650.614
Solvation:-3.25342
Coulombic:-46.0073
Bond Count [?]
All:29
Single:22
Double:7
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:402.551
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.42
LogP (Chemaxon):4.69

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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