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Chemical ID: 3997159
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
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Experimental Annotations
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Descriptor Annotations
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