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Chemical ID: 5285915
Chemical ID:
5285915
Name [?]:
3-methyl-2-(p-tolylmethylcarbamoylamino)butanoic acid
SMILES [?]:
Cc1ccc(cc1)CNC(=O)NC(C(C)C)C(=O)O
InChi [?]:
InChI=1/C14H20N2O3/c1-9(2)12(13(17)18)16-14(19)15-8-11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChi Info:
AuxInfo=1/1/N:15,16,1,3,7,4,6,8,14,2,5,13,17,10,9,12,18,19,11/E:(1,2)(4,5)(6,7)(17,18)/rA:19cCCCCCCCCNCONCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;s14;s14;s13;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20N2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.1642 |
Area: | 477.025 |
Solvation: | -2.76143 |
Coulombic: | -63.3498 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 264.32 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.06 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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