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Chemical ID: 5291733
Chemical ID:
5291733
Name [?]:
methyl 2-(benzylcarbamoylamino)propanoate
SMILES [?]:
CC(C(=O)OC)NC(=O)NCc1ccccc1
InChi [?]:
InChI=1/C12H16N2O3/c1-9(11(15)17-2)14-12(16)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,13,14,16)
InChi Info:
AuxInfo=1/1/N:1,6,15,14,16,13,17,11,2,12,3,8,10,7,4,9,5/E:(4,5)(6,7)/rA:17cCCCOOCNCONCCCCCCC/rB:s1;s2;d3;s3;s5;s2;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.80297 |
Area: | 449.551 |
Solvation: | -2.4358 |
Coulombic: | -55.4299 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 236.267 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.29 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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