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Chemical ID: 4894900
Chemical ID:
4894900
Name [?]:
2-[(3,5-dimethylphenyl)carbamoylamino]-3-methyl-butanoic acid
SMILES [?]:
Cc1cc(cc(c1)NC(=O)NC(C(C)C)C(=O)O)C
InChi [?]:
InChI=1/C14H20N2O3/c1-8(2)12(13(17)18)16-14(19)15-11-6-9(3)5-10(4)7-11/h5-8,12H,1-4H3,(H,17,18)(H2,15,16,19)
InChi Info:
AuxInfo=1/1/N:14,15,1,19,3,7,5,13,2,4,6,12,16,9,8,11,17,18,10/E:(1,2)(3,4)(6,7)(9,10)(17,18)/rA:19cCCCCCCCNCONCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s13;s12;d16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20N2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.36437 |
Area: | 468.852 |
Solvation: | -2.35693 |
Coulombic: | -62.5159 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 264.32 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.35 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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