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Chemical ID: 6144351
Chemical ID:
6144351
Name [?]:
methyl 2-(2-benzyloxycarbonylaminoacetyl)aminoacetate
SMILES [?]:
COC(=O)CNC(=O)CNC(=O)OCc1ccccc1
InChi [?]:
InChI=1/C13H16N2O5/c1-19-12(17)8-14-11(16)7-15-13(18)20-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,16)(H,15,18)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,9,5,14,15,7,3,11,6,10,8,4,12,2,13/E:(3,4)(5,6)/rA:20nCOCOCNCOCNCOOCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11241 |
Area: | 517.272 |
Solvation: | -3.81938 |
Coulombic: | -73.795 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 280.277 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.47 |
LogP (Chemaxon): | 0.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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