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Chemical ID: 7086748
Chemical ID:
7086748
Name [?]:
6-methyl-4-tert-butoxycarbonylamino-heptanoic acid
SMILES [?]:
CC(C)CC(CCC(=O)O)NC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C13H25NO4/c1-9(2)8-10(6-7-11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,18,6,7,4,2,5,8,12,15,11,9,10,13,14/E:(1,2)(3,4,5)(15,16)/rA:18cCCCCCCCCOONCOOCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s5;s11;d12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H25NO4 |
All Atoms: | 43 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.38995 |
Area: | 470.02 |
Solvation: | -2.36054 |
Coulombic: | -60.1993 |
Bond Count [?]
All: | 17 |
Single: | 15 |
Double: | 2 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 259.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.97 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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