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Chemical ID: 7494089

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

Chemical ID:

7494089

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C25H31N3O5S/c1-3-18(2)20-9-11-21(12-10-20)33-17-23(30)27-28-25(34)26-22(29)13-14-24(31)32-16-15-19-7-5-4-6-8-19/h4-12,18H,3,13-17H2,1-2H3,(H,27,30)(H2,26,28,29,34)

InChi Info:

AuxInfo=1/1/N:1,4,2,32,31,33,30,34,6,10,7,9,22,23,28,27,12,3,29,5,8,20,13,24,17,19,15,16,21,14,25,26,11,18/E:(5,6)(7,8)(9,10)(11,12)/rA:34cCCCCCCCCCCOCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;s16;d17;s17;s19;d20;s20;s22;s23;d24;s24;s26;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₃O₅S
All Atoms:	65
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2067
Area:	812.12
Solvation:	-7.09627
Coulombic:	-73.0285

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	17
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	485.597
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.65
LogP (Chemaxon):	3.99

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