Chemical ID: 4578187

CC(C)(C)OC(=O)NCC(=O)N1CCC(CC1)C(=O)NC(Cc2ccccc2)C(=O)O
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

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Experimental Annotations

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Descriptor Annotations

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