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Chemical ID: 7086712
Chemical ID:
7086712
Name [?]:
5-methyl-4-tert-butoxycarbonylamino-heptanoic acid
SMILES [?]:
CCC(C)C(CCC(=O)O)NC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C13H25NO4/c1-6-9(2)10(7-8-11(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:1,4,16,17,18,2,6,7,3,5,8,12,15,11,9,10,13,14/E:(3,4,5)(15,16)/rA:18cCCCCCCCCOONCOOCCCC/rB:s1;s2;s3;s3;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: | 2 |
ZAP Information [?]
Total: | 9.6383 |
Area: | 483.937 |
Solvation: | -2.46012 |
Coulombic: | -60.3329 |
Bond Count [?]
All: | 17 |
Single: | 15 |
Double: | 2 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 259.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.76 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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