AJF

methyl (2S)-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate

Created:	2023-05-16
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where AJF is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	12

2D diagram of AJF

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	methyl (2S)-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate
Systematic Name (OpenEye OEToolkits)	methyl (2~{S})-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate
Formula	C₁₉ H₁₉ N O₄
Molecular Weight	325.358
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)C(C)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(=O)OC
Canonical SMILES	CACTVS	3.385	COC(=O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)C(C)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC
InChI	InChI	1.06	InChI=1S/C19H19NO4/c1-13(21)15-9-6-10-16(12-15)18(22)20-17(19(23)24-2)11-14-7-4-3-5-8-14/h3-10,12,17H,11H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKey	InChI	1.06	KLOCVZYWJLNHFL-KRWDZBQOSA-N

Related Resource References

Resource Name	Reference
PubChem	171389937

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.