Chemical ID: 3997159

CC(C)C(C(=O)O)NC(=O)c1cc(c(c(c1)OC)OC)OC
Chemical ID:
3997159
Name [?]:
3-methyl-2-(3,4,5-trimethoxybenzoyl)amino-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)NC(=O)c1cc(c(c(c1)OC)OC)OC
InChi [?]:
InChI=1/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,18,22,20,16,12,2,11,15,13,4,14,9,5,8,10,6,7,17,21,19/E:(1,2)(3,4)(6,7)(10,11)(18,19)(20,21)/rA:22cCCCCCOONCOCCCCCCOCOCOC/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s13;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H21NO6
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:5.65279
Area:509.768
Solvation:-7.09141
Coulombic:-69.4457
Bond Count [?]
All:22
Single:17
Double:5
Rotors:8
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:311.33
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:1.33
LogP (Chemaxon):1.14

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue