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Chemical ID: 3967202
Chemical ID:
3967202
Name [?]:
2-acetamido-3-[3-hydroxy-2-(1-hydroxy-2-methyl-propyl)-4-methyl-5-oxo-pyrrolidin-2-yl]carbonylsulfanyl-propanoic acid
SMILES [?]:
CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O
InChi [?]:
InChI=1/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)
InChi Info:
AuxInfo=1/1/N:10,11,1,24,16,9,2,22,17,8,3,6,18,13,4,21,5,23,12,25,7,19,20,14,15/E:(1,2)(22,23)/rA:25cCCCCNCOCCCCOCOSCCCOONCOCO/rB:s1;s2;s3;s4;s2s5;d6;s4;s8;s9;s9;s8;s4;d13;s13;s15;s16;s17;d18;s18;s17;s21;d22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H24N2O7S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 7.91574 |
Area: | 564.059 |
Solvation: | -6.18573 |
Coulombic: | -110.191 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 376.426 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 9 |
XLogP: | -1.13 |
LogP (Chemaxon): | -1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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