ISDA: 6HPY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GKN

IUPAC Name: 3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1ccccc1

InChI: InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)

InChI Key: ZVSKZLHKADLHSD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H23 N O3

Molecular weight: 325.402

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(24)21-17-11-4-14(5-12-17)6-13-18(22)23/h4-5,7-12H,6,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKey	InChI	1.03	IMRDLYFNSFXCTK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)cc2
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)CCC(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	17341936
ZINC	ZINC000008906795