Chemical ID: 7493938

c1ccc(cc1)CCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2
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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