Chemical ID: 6117854

CCOC(=O)c1c([nH]cn1)SCC(C(=O)O)NC(=O)C
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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Descriptor Annotations

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