ChemDB: Chemical Search
Download
Chemical ID: 4588407
Chemical ID:
4588407
Name [?]:
5-(2-chlorophenyl)amino-2-isobutyl-3-methyl-5-oxo-pentanoic acid
SMILES [?]:
CC(C)CC(C(C)CC(=O)Nc1ccccc1Cl)C(=O)O
InChi [?]:
InChI=1/C16H22ClNO3/c1-10(2)8-12(16(20)21)11(3)9-15(19)18-14-7-5-4-6-13(14)17/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,7,15,14,16,13,4,8,2,6,5,17,12,9,19,18,11,10,20,21/E:(1,2)(20,21)/rA:21cCCCCCCCCCONCCCCCCClCOO/rB:s1;s2;s2;s4;s5;s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s5;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22ClNO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2064 |
Area: | 519.547 |
Solvation: | -2.78222 |
Coulombic: | -48.2741 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 311.804 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.44 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|