ChemDB: Chemical Search
Download
Chemical ID: 4570649
Chemical ID:
4570649
Name [?]:
(8-methyl-2-oxo-4-phenyl-chromen-7-yl) 4-methylsulfanyl-2-tert-butoxycarbonylamino-butanoate
SMILES [?]:
Cc1c(ccc2c1oc(=O)cc2c3ccccc3)OC(=O)C(CCSC)NC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C26H29NO6S/c1-16-21(31-24(29)20(13-14-34-5)27-25(30)33-26(2,3)4)12-11-18-19(15-22(28)32-23(16)18)17-9-7-6-8-10-17/h6-12,15,20H,13-14H2,1-5H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,32,33,34,26,16,15,17,14,18,5,4,23,24,11,2,13,6,12,22,3,9,7,20,28,31,27,10,21,29,19,8,30,25/E:(2,3,4)(7,8)(9,10)/rA:34cCCCCCCCOCOCCCCCCCCOCOCCCSCNCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s12;s13;d14;s15;d16;d13s17;s3;s19;d20;s20;s22;s23;s24;s25;s22;s27;d28;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29NO6S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.4431 |
Area: | 730.721 |
Solvation: | -3.82495 |
Coulombic: | -74.0531 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 483.578 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.78 |
LogP (Chemaxon): | 5.21 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|