ISDA: 15RJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PQ9

IUPAC Name: 3,3-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	3,3-dimethyl-4-[4-(methylcarbamamido)benzamido]butanoic acid
OpenEye OEToolkits	3.1.0.0	3,3-dimethyl-4-[[4-(methylcarbamoylamino)phenyl]carbonylamino]butanoic acid

Chemical Descriptors

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