ChemDB: Chemical Search
Download
Chemical ID: 4578187
Chemical ID:
4578187
Name [?]:
3-phenyl-2-[[1-(2-tert-butoxycarbonylaminoacetyl)-4-piperidyl]carbonylamino]propanoic acid
SMILES [?]:
CC(C)(C)OC(=O)NCC(=O)N1CCC(CC1)C(=O)NC(Cc2ccccc2)C(=O)O
InChi [?]:
InChI=1/C22H31N3O6/c1-22(2,3)31-21(30)23-14-18(26)25-11-9-16(10-12-25)19(27)24-17(20(28)29)13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,23,30)(H,24,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,26,25,27,24,28,14,16,13,17,22,9,23,15,21,10,18,29,6,2,8,20,12,11,19,30,31,7,5/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(28,29)/rA:31cCCCCOCONCCONCCCCCCONCCCCCCCCCOO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;s21;s22;s23;d24;s25;d26;d23s27;s21;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.95 |
Area: | 683.887 |
Solvation: | -5.14718 |
Coulombic: | -97.4868 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 433.498 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 1.55 |
LogP (Chemaxon): | 1.04 |
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 |
---|