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Chemical ID: 5277828
Chemical ID:
5277828
Name [?]:
2-(2-ethylhexylcarbamoylamino)-3-methyl-butanoic acid
SMILES [?]:
CCCCC(CC)CNC(=O)NC(C(C)C)C(=O)O
InChi [?]:
InChI=1/C14H28N2O3/c1-5-7-8-11(6-2)9-15-14(19)16-12(10(3)4)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)
InChi Info:
AuxInfo=1/1/N:1,7,15,16,2,6,3,4,8,14,5,13,17,10,9,12,18,19,11/E:(3,4)(17,18)/rA:19cCCCCCCCCNCONCCCCCOO/rB:s1;s2;s3;s4;s5;s6;s5;s8;s9;d10;s10;s12;s13;s14;s14;s13;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H28N2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.4081 |
Area: | 515.443 |
Solvation: | -2.47799 |
Coulombic: | -63.7762 |
Bond Count [?]
All: | 18 |
Single: | 16 |
Double: | 2 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 272.384 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.27 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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