ChemDB: Chemical Search
Download
Chemical ID: 5271538
Chemical ID:
5271538
Name [?]:
methyl 2-(1-phenylethylcarbamoylamino)propanoate
SMILES [?]:
CC(c1ccccc1)NC(=O)NC(C)C(=O)OC
InChi [?]:
InChI=1/C13H18N2O3/c1-9(11-7-5-4-6-8-11)14-13(17)15-10(2)12(16)18-3/h4-10H,1-3H3,(H2,14,15,17)
InChi Info:
AuxInfo=1/1/N:1,14,18,6,5,7,4,8,2,13,3,15,10,9,12,16,11,17/E:(5,6)(7,8)/rA:18cCCCCCCCCNCONCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;s13;s13;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.15067 |
Area: | 465.057 |
Solvation: | -2.47575 |
Coulombic: | -55.5962 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 250.294 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.82 |
LogP (Chemaxon): | 1.49 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|