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Chemical ID: 7493921

CC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

Chemical ID:

7493921

Name [?]:

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

SMILES [?]:

CC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

InChi [?]:

InChI=1/C24H29N3O5S/c1-17(2)19-10-6-7-11-20(19)32-16-22(29)26-27-24(33)25-21(28)12-13-23(30)31-15-14-18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,26,29)(H2,25,27,28,33)

InChi Info:

AuxInfo=1/1/N:1,3,31,30,32,6,7,29,33,5,8,21,22,27,26,11,2,28,4,9,19,12,23,16,18,14,15,20,13,24,25,10,17/E:(1,2)(4,5)(8,9)/rA:33nCCCCCCCCCOCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s19;s21;s22;d23;s23;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:	12.5442
Area:	781.429
Solvation:	-6.9915
Coulombic:	-72.9261

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	16
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	471.57
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.87
LogP (Chemaxon):	3.6

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

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

Chemical Mix	Source	External ID	Descriptor	Value