A1AFA

N-(2,4-dichlorobenzoyl)-L-phenylalanine

Created:2024-02-22
Last modified:  2025-01-01

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count1
Bond Count36
Aromatic Bond Count12
2D diagram of A1AFA

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Chemical Component Summary

NameN-(2,4-dichlorobenzoyl)-L-phenylalanine
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[(2,4-dichlorophenyl)carbonylamino]-3-phenyl-propanoic acid
FormulaC16 H13 Cl2 N O3
Molecular Weight338.185
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl
SMILESCACTVS3.385OC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2Cl
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)c2ccc(cc2Cl)Cl
Canonical SMILESCACTVS3.385 OC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2Cl
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c2ccc(cc2Cl)Cl
InChIInChI1.06 InChI=1S/C16H13Cl2NO3/c17-11-6-7-12(13(18)9-11)15(20)19-14(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyInChI1.06 KDUPLHIWRBQFEC-AWEZNQCLSA-N

Related Resource References

Resource NameReference
PubChem 7129057