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Chemical ID: 7494008

COc1cc(cc(c1OC)OC)C(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

Chemical ID:

7494008

Name [?]:

phenethyl 4-oxo-4-[(3,4,5-trimethoxybenzoyl)aminothiocarbamoylamino]butanoate

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

InChi [?]:

InChI=1/C23H27N3O7S/c1-30-17-13-16(14-18(31-2)21(17)32-3)22(29)25-26-23(34)24-19(27)9-10-20(28)33-12-11-15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3,(H,25,29)(H2,24,26,27,34)

InChi Info:

AuxInfo=1/1/N:1,12,10,32,31,33,30,34,22,23,28,27,4,6,29,5,3,7,20,24,8,13,17,19,15,16,21,25,14,2,11,9,26,18/E:(1,2)(5,6)(7,8)(13,14)(17,18)(30,31)/rA:34nCOCCCCCCOCOCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;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:	C₂₃H₂₇N₃O₇S
All Atoms:	61
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	9.84406
Area:	776.901
Solvation:	-9.57846
Coulombic:	-85.425

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	16
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	489.543
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	2.34
LogP (Chemaxon):	1.87

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