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Chemical ID: 7493931

Cc1cccc(c1OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2)C

Chemical ID:

7493931

Name [?]:

phenethyl 4-[[2-(2,6-dimethylphenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

Cc1cccc(c1OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2)C

InChi [?]:

InChI=1/C23H27N3O5S/c1-16-7-6-8-17(2)22(16)31-15-20(28)25-26-23(32)24-19(27)11-12-21(29)30-14-13-18-9-4-3-5-10-18/h3-10H,11-15H2,1-2H3,(H,25,28)(H2,24,26,27,32)

InChi Info:

AuxInfo=1/1/N:1,32,29,28,30,4,3,5,27,31,19,20,25,24,9,2,6,26,17,10,21,7,14,16,12,13,18,11,22,23,8,15/E:(1,2)(4,5)(7,8)(9,10)(16,17)/rA:32nCCCCCCCOCCONNCSNCOCCCOOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₅S
All Atoms:	59
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1689
Area:	757.456
Solvation:	-6.76751
Coulombic:	-72.635

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	457.544
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.13
LogP (Chemaxon):	3.34

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