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Chemical ID: 7469738

Cc1cccc(c1)OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

Chemical ID:

7469738

Name [?]:

3-phenylpropyl 5-[[2-(3-methylphenoxy)acetyl]aminothiocarbamoylamino]-5-oxo-pentanoate

SMILES [?]:

Cc1cccc(c1)OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

InChi [?]:

InChI=1/C24H29N3O5S/c1-18-8-5-12-20(16-18)32-17-22(29)26-27-24(33)25-21(28)13-6-14-23(30)31-15-7-11-19-9-3-2-4-10-19/h2-5,8-10,12,16H,6-7,11,13-15,17H2,1H3,(H,26,29)(H2,25,27,28,33)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,4,20,26,3,29,33,27,5,19,21,25,7,9,2,28,6,17,10,22,14,16,12,13,18,11,23,24,8,15/E:(3,4)(9,10)/rA:33nCCCCCCCOCCONNCSNCOCCCCOOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;s21;d22;s22;s24;s25;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O₅S
All Atoms:	62
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8917
Area:	794.366
Solvation:	-7.96748
Coulombic:	-71.9138

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	17
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	471.57
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.83
LogP (Chemaxon):	3.66

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value