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Chemical ID: 6671290
Chemical ID:
6671290
Name [?]:
(2,5-dioxopyrrolidin-1-yl) 3-(1H-indol-3-yl)-2-tert-butoxycarbonylamino-propanoate
SMILES [?]:
CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)ON3C(=O)CCC3=O
InChi [?]:
InChI=1/C20H23N3O6/c1-20(2,3)28-19(27)22-15(18(26)29-23-16(24)8-9-17(23)25)10-12-11-21-14-7-5-4-6-13(12)14/h4-7,11,15,21H,8-10H2,1-3H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,18,16,19,26,27,10,12,11,15,14,9,24,28,20,6,2,13,8,23,25,29,21,7,5,22/E:(1,2,3)(8,9)(16,17)(24,25)/rA:29cCCCCOCONCCCCNCCCCCCCOONCOCCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s9;d20;s20;s22;s23;d24;s24;s26;s23s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.82654 |
Area: | 616.769 |
Solvation: | -5.59268 |
Coulombic: | -77.2481 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.64 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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