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Chemical ID: 6427416
Chemical ID:
6427416
Name [?]:
2,4-dimethyl-5-oxo-5-(2-tert-butylphenyl)amino-pentanoic acid
SMILES [?]:
CC(CC(C)C(=O)O)C(=O)Nc1ccccc1C(C)(C)C
InChi [?]:
InChI=1/C17H25NO3/c1-11(10-12(2)16(20)21)15(19)18-14-9-7-6-8-13(14)17(3,4)5/h6-9,11-12H,10H2,1-5H3,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,19,20,21,15,14,16,13,3,2,4,17,12,9,6,18,11,10,7,8/E:(3,4,5)(20,21)/rA:21cCCCCCCOOCONCCCCCCCCCC/rB:s1;s2;s3;s4;s4;d6;s6;s2;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.57829 |
Area: | 492.329 |
Solvation: | -2.72994 |
Coulombic: | -48.0137 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 291.385 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.2 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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