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Chemical ID: 7469779

COc1ccccc1OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

Chemical ID:

7469779

Name [?]:

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

SMILES [?]:

COc1ccccc1OCC(=O)NNC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2

InChi [?]:

InChI=1/C24H29N3O6S/c1-31-19-12-5-6-13-20(19)33-17-22(29)26-27-24(34)25-21(28)14-7-15-23(30)32-16-8-11-18-9-3-2-4-10-18/h2-6,9-10,12-13H,7-8,11,14-17H2,1H3,(H,26,29)(H2,25,27,28,34)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,5,6,21,27,30,34,28,4,7,20,22,26,10,29,3,8,18,11,23,15,17,13,14,19,12,24,2,25,9,16/E:(3,4)(9,10)/rA:34nCOCCCCCCOCCONNCSNCOCCCCOOCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s18;s20;s21;s22;d23;s23;s25;s26;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O₆S
All Atoms:	63
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	9.9189
Area:	808.879
Solvation:	-10.3031
Coulombic:	-78.0273

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	18
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	487.57
H-Bond Donors:	3
H-Bond Acceptors:	9
XLogP:	3.04
LogP (Chemaxon):	2.94

Name Annotations

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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