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Chemical ID: 7493938
Chemical ID:
7493938
Name [?]:
phenethyl 4-oxo-4-(3-phenylpropanoylaminothiocarbamoylamino)butanoate
SMILES [?]:
c1ccc(cc1)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2
InChi [?]:
InChI=1/C22H25N3O4S/c26-19(13-14-21(28)29-16-15-18-9-5-2-6-10-18)23-22(30)25-24-20(27)12-11-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,24,27)(H2,23,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,28,2,6,27,29,3,5,26,30,7,8,18,19,24,23,4,25,16,9,20,13,15,11,12,17,10,21,22,14/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCCCCONNCSNCOCCCOOCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s13;s15;d16;s16;s18;s19;d20;s20;s22;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O4S |
All Atoms: | 55 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0258 |
Area: | 725.526 |
Solvation: | -5.11233 |
Coulombic: | -65.4135 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 427.518 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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