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Chemical ID: 5170242
Chemical ID:
5170242
Name [?]:
2-[carboxy-(2-phenylacetyl)amino-methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid
SMILES [?]:
CC1(C(NC(S1)C(C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)C
InChi [?]:
InChI=1/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,18,17,19,16,20,14,15,12,7,3,5,8,21,2,11,4,13,9,10,22,23,6/E:(1,2)(4,5)(6,7)(20,21)(22,23)/rA:24cCCCNCSCCOONCOCCCCCCCCOOC/rB:s1;s2;s3;s4;s2s5;s5;s7;d8;s8;s7;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s3;d21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N2O5S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.679 |
Area: | 547.743 |
Solvation: | -5.01456 |
Coulombic: | -84.1874 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 352.406 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 0.96 |
LogP (Chemaxon): | -1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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