ISDA: 23CX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E43

IUPAC Name: (2~{S})-2-[[3-[[2-chloranyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]carbonylamino]propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(COc2ccccc2)cc1

InChI: InChI=1S/C13H12O/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2

InChI Key: BOTNYLSAWDQNEX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H15 Cl F3 N O4

Molecular weight: 401.764

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[[3-[[2-chloranyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]carbonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H15ClF3NO4/c1-10(17(25)26)23-16(24)12-4-2-3-11(7-12)9-27-15-6-5-13(8-14(15)19)18(20,21)22/h2-8,10H,9H2,1H3,(H,23,24)(H,25,26)/t10-/m0/s1
InChIKey	InChI	1.06	SJHHZIPCIDRJQR-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)c1cccc(COc2ccc(cc2Cl)C(F)(F)F)c1)C(O)=O
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cccc(COc2ccc(cc2Cl)C(F)(F)F)c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)O)NC(=O)c1cccc(c1)COc2ccc(cc2Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)O)NC(=O)c1cccc(c1)COc2ccc(cc2Cl)C(F)(F)F