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Chemical ID: 6679828
Chemical ID:
6679828
Name [?]:
2-benzyloxycarbonylamino-4-oxo-4-tert-butoxy-butanoic acid
SMILES [?]:
CC(C)(C)OC(=O)CC(C(=O)O)NC(=O)OCc1ccccc1
InChi [?]:
InChI=1/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,4,21,20,22,19,23,8,17,18,9,6,10,14,2,13,7,11,12,15,16,5/E:(1,2,3)(5,6)(7,8)(19,20)/rA:23cCCCCOCOCCCOONCOOCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s10;s9;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21NO6 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.73346 |
Area: | 551.423 |
Solvation: | -4.05211 |
Coulombic: | -78.345 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 323.341 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.24 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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