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Chemical ID: 3980297
Chemical ID:
3980297
Name [?]:
8-(1-hydroxyethyl)-6-(4-methoxycarbonylphenyl)-2,4-dioxo-3-tert-butyl-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C1(C2C(C(N1)c3ccc(cc3)C(=O)OC)C(=O)N(C2=O)C(C)(C)C)C(=O)O)O
InChi [?]:
InChI=1/C21H26N2O7/c1-10(24)21(19(28)29)14-13(16(25)23(17(14)26)20(2,3)4)15(22-21)11-6-8-12(9-7-11)18(27)30-5/h6-10,13-15,22,24H,1-5H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,24,25,26,17,9,13,10,12,2,8,11,5,4,6,18,21,14,27,23,3,7,20,30,19,22,15,28,29,16/E:(2,3,4)(6,7)(8,9)(28,29)/rA:30cCCCCCCNCCCCCCCOOCCONCOCCCCCOOO/rB:s1;s2;s3;s4;s5;s3s6;s6;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s5;d18;s18;s4s20;d21;s20;s23;s23;s23;s3;d27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O7 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 6.68294 |
Area: | 550.612 |
Solvation: | -7.08236 |
Coulombic: | -93.7426 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 418.44 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 0.29 |
LogP (Chemaxon): | -2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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