ChemDB: Chemical Search
Download
Chemical ID: 7346169
Chemical ID:
7346169
Name [?]:
4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-ylcarbonylamino)pentanoic acid
SMILES [?]:
CC(C)CC(C(=O)O)NC(=O)C1Cc2ccccc2CN1
InChi [?]:
InChI=1/C16H22N2O3/c1-10(2)7-14(16(20)21)18-15(19)13-8-11-5-3-4-6-12(11)9-17-13/h3-6,10,13-14,17H,7-9H2,1-2H3,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,15,18,4,13,20,2,14,19,12,5,10,6,21,9,11,7,8/E:(1,2)(20,21)/rA:21cCCCCCCOONCOCCCCCCCCCN/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s12s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N2O3 |
All Atoms: | 43 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.82972 |
Area: | 495.982 |
Solvation: | -3.56983 |
Coulombic: | -57.8304 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 290.358 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.0 |
LogP (Chemaxon): | -0.81 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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 |
---|