ISDA: 20XT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E18

IUPAC Name: (2~{S},3~{R})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-4-(4-methoxyphenyl)-3-oxidanyl-butanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCCc1ccccc1)c1ccccc1

InChI: InChI=1S/C16H17NO/c18-16(15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2,(H,17,18)

InChI Key: WWHBQLKTQNBYQG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H19 N O7

Molecular weight: 361.346

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 5

Rotatable Bonds: 11

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S},3~{R})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-4-(4-methoxyphenyl)-3-oxidanyl-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H19NO7/c1-26-11-7-5-10(6-8-11)9-14(21)15(18(24)25)19-17(23)12-3-2-4-13(20)16(12)22/h2-8,14-15,20-22H,9H2,1H3,(H,19,23)(H,24,25)/t14-,15+/m1/s1
InChIKey	InChI	1.06	XMGCZYQENUQMKS-CABCVRRESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(C[C@@H](O)[C@H](NC(=O)c2cccc(O)c2O)C(O)=O)cc1
SMILES	CACTVS	3.385	COc1ccc(C[CH](O)[CH](NC(=O)c2cccc(O)c2O)C(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C[C@H]([C@@H](C(=O)O)NC(=O)c2cccc(c2O)O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)CC(C(C(=O)O)NC(=O)c2cccc(c2O)O)O