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Chemical ID: 7493987

Cc1ccc(cc1)OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

Chemical ID:

7493987

Name [?]:

phenethyl 4-[[2-(4-methylphenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

Cc1ccc(cc1)OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

InChi [?]:

InChI=1/C22H25N3O5S/c1-16-7-9-18(10-8-16)30-15-20(27)24-25-22(31)23-19(26)11-12-21(28)29-14-13-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,24,27)(H2,23,25,26,31)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,27,31,3,7,4,6,19,20,25,24,9,2,26,5,17,10,21,14,16,12,13,18,11,22,23,8,15/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCCCCCCCOCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₅S
All Atoms:	56
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3863
Area:	739.483
Solvation:	-7.10079
Coulombic:	-72.0363

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	443.517
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.11
LogP (Chemaxon):	2.87

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