ChemDB: Chemical Search
Download
Chemical ID: 4956942
Chemical ID:
4956942
Name [?]:
2-benzyloxycarbonylamino-2-phenyl-propanoic acid
SMILES [?]:
CC(c1ccccc1)(C(=O)O)NC(=O)OCc2ccccc2
InChi [?]:
InChI=1/C17H17NO4/c1-17(15(19)20,14-10-6-3-7-11-14)18-16(21)22-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,18,21)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,20,6,19,21,5,7,18,22,4,8,16,17,3,9,13,2,12,10,11,14,15/E:(4,5)(6,7)(8,9)(10,11)(19,20)/rA:22cCCCCCCCCCOONCOOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;d9;s9;s2;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.74131 |
Area: | 504.73 |
Solvation: | -2.87694 |
Coulombic: | -64.5701 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 299.321 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.06 |
LogP (Chemaxon): | 3.33 |
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 |
---|