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Chemical ID: 5856664

Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(c(c2)OC)OCC(=O)O

Chemical ID:

5856664

Name [?]:

2-[2-methoxy-4-[[3-methyl-2-(4-methylbenzoyl)amino-butanoyl]aminoiminomethyl]phenoxy]acetic acid

SMILES [?]:

Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(c(c2)OC)OCC(=O)O

InChi [?]:

InChI=1/C23H27N3O6/c1-14(2)21(25-22(29)17-8-5-15(3)6-9-17)23(30)26-24-12-16-7-10-18(19(11-16)31-4)32-13-20(27)28/h5-12,14,21H,13H2,1-4H3,(H,25,29)(H,26,30)(H,27,28)

InChi Info:

AuxInfo=1/1/N:13,14,1,27,3,7,21,4,6,22,25,19,29,12,2,20,5,23,24,30,11,8,15,18,10,17,31,32,9,16,26,28/E:(1,2)(5,6)(8,9)(27,28)/rA:32cCCCCCCCCONCCCCCONNCCCCCCCOCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s11;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s29;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	8.95266
Area:	705.331
Solvation:	-8.6806
Coulombic:	-81.6694

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	441.477
H-Bond Donors:	3
H-Bond Acceptors:	9
XLogP:	3.73
LogP (Chemaxon):	2.91

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