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Chemical ID: 6117854
Chemical ID:
6117854
Name [?]:
2-acetamido-3-[(5-ethoxycarbonyl-3H-imidazol-4-yl)sulfanyl]propanoic acid
SMILES [?]:
CCOC(=O)c1c([nH]cn1)SCC(C(=O)O)NC(=O)C
InChi [?]:
InChI=1/C11H15N3O5S/c1-3-19-11(18)8-9(13-5-12-8)20-4-7(10(16)17)14-6(2)15/h5,7H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,20,2,12,9,18,13,6,7,14,4,10,8,17,19,15,16,5,3,11/E:(16,17)/rA:20cCCOCOCCNCNSCCCOONCOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s7;s11;s12;s13;d14;s14;s13;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H15N3O5S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.99872 |
Area: | 507.718 |
Solvation: | -4.69422 |
Coulombic: | -82.3088 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 301.32 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.32 |
LogP (Chemaxon): | -1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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