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Chemical ID: 5272980
Chemical ID:
5272980
Name [?]:
2-[(2-ethylphenyl)carbamoylamino]-4-methyl-pentanoic acid
SMILES [?]:
CCc1ccccc1NC(=O)NC(CC(C)C)C(=O)O
InChi [?]:
InChI=1/C15H22N2O3/c1-4-11-7-5-6-8-12(11)16-15(20)17-13(14(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChi Info:
AuxInfo=1/1/N:1,16,17,2,5,6,4,7,14,15,3,8,13,18,10,9,12,19,20,11/E:(2,3)(18,19)/rA:20cCCCCCCCCNCONCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s15;s13;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H22N2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.5293 |
Area: | 494.89 |
Solvation: | -2.84295 |
Coulombic: | -62.9325 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 278.347 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.95 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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