Chemical ID: 6849882

CCC(C(=O)OCc1ccccc1)n2cnc3c(c2=O)c(c(s3)C(=O)OC)C
Chemical ID:
6849882
Name [?]:
methyl 4-(1-benzyloxycarbonylpropyl)-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
CCC(C(=O)OCc1ccccc1)n2cnc3c(c2=O)c(c(s3)C(=O)OC)C
InChi [?]:
InChI=1/C20H20N2O5S/c1-4-14(19(24)27-10-13-8-6-5-7-9-13)22-11-21-17-15(18(22)23)12(2)16(28-17)20(25)26-3/h5-9,11,14H,4,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,27,2,11,10,12,9,13,7,15,21,8,3,18,22,17,19,4,24,16,14,20,5,25,26,6,23/E:(6,7)(8,9)/rA:28cCCCCOOCCCCCCCNCNCCCOCCSCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s3;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;d24;s24;s26;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N2O5S
All Atoms:48
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.8918
Area:620.337
Solvation:-3.61659
Coulombic:-62.4299
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:400.449
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.15
LogP (Chemaxon):3.08

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue