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Chemical ID: 5278621
Chemical ID:
5278621
Name [?]:
2-[(2,5-dimethylphenyl)carbamoylamino]-4-methyl-pentanoic acid
SMILES [?]:
Cc1ccc(c(c1)NC(=O)NC(CC(C)C)C(=O)O)C
InChi [?]:
InChI=1/C15H22N2O3/c1-9(2)7-13(14(18)19)17-15(20)16-12-8-10(3)5-6-11(12)4/h5-6,8-9,13H,7H2,1-4H3,(H,18,19)(H2,16,17,20)
InChi Info:
AuxInfo=1/1/N:15,16,1,20,3,4,13,7,14,2,5,6,12,17,9,8,11,18,19,10/E:(1,2)(18,19)/rA:20cCCCCCCCNCONCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s14;s12;d17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H22N2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.52874 |
Area: | 492.831 |
Solvation: | -2.79203 |
Coulombic: | -62.3023 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.347 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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