ISDA: 15JY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DSJ

IUPAC Name: 2,2-dimethyl-4-[4-(methylcarbamamido)benzamido]butanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H21 N3 O4

Molecular weight: 307.345

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2,2-dimethyl-4-[4-(methylcarbamamido)benzamido]butanoic acid
OpenEye OEToolkits	3.1.0.0	2,2-dimethyl-4-[[4-(methylcarbamoylamino)phenyl]carbonylamino]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1ccc(cc1)C(=O)NCCC(C)(C)C(=O)O)NC
InChI	InChI	1.06	InChI=1S/C15H21N3O4/c1-15(2,13(20)21)8-9-17-12(19)10-4-6-11(7-5-10)18-14(22)16-3/h4-7H,8-9H2,1-3H3,(H,17,19)(H,20,21)(H2,16,18,22)
InChIKey	InChI	1.06	UECRFYKPVCUPHI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)Nc1ccc(cc1)C(=O)NCCC(C)(C)C(O)=O
SMILES	CACTVS	3.385	CNC(=O)Nc1ccc(cc1)C(=O)NCCC(C)(C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(CCNC(=O)c1ccc(cc1)NC(=O)NC)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(CCNC(=O)c1ccc(cc1)NC(=O)NC)C(=O)O