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Chemical ID: 3980294
Chemical ID:
3980294
Name [?]:
7-butyl-4-(1-hydroxyethyl)-2-(4-methoxycarbonylphenyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCCN1C(=O)C2C(NC(C2C1=O)(C(C)O)C(=O)O)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C21H26N2O7/c1-4-5-10-23-17(25)14-15(18(23)26)21(11(2)24,20(28)29)22-16(14)12-6-8-13(9-7-12)19(27)30-3/h6-9,11,14-16,22,24H,4-5,10H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,16,30,2,3,22,26,23,25,4,15,21,24,8,12,9,6,13,27,18,11,10,5,17,7,14,28,19,20,29/E:(6,7)(8,9)(28,29)/rA:30cCCCCNCOCCNCCCOCCOCOOCCCCCCCOOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s15;s11;d18;s18;s9;s21;d22;s23;d24;d21s25;s24;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O7 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 8.52297 |
Area: | 616.068 |
Solvation: | -6.87872 |
Coulombic: | -94.5114 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 418.44 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 0.34 |
LogP (Chemaxon): | -1.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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