ISDA: 2Q09

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: DI6

IUPAC Name: 3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]PROPANOIC ACID

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CNC(=O)N1

InChI: InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)

InChI Key: WJRBRSLFGCUECM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H8 N2 O4

Molecular weight: 172.139

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoic acid
OpenEye OEToolkits	1.5.0	3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1NC(C(=O)N1)CCC(=O)O
SMILES_CANONICAL	CACTVS	3.341	OC(=O)CC[C@@H]1NC(=O)NC1=O
SMILES	CACTVS	3.341	OC(=O)CC[CH]1NC(=O)NC1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C(CC(=O)O)[C@H]1C(=O)NC(=O)N1
SMILES	OpenEye OEToolkits	1.5.0	C(CC(=O)O)C1C(=O)NC(=O)N1
InChI	InChI	1.03	InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/t3-/m0/s1
InChIKey	InChI	1.03	VWFWNXQAMGDPGG-VKHMYHEASA-N

Chemical Database Mapping

Database	Reference ID
PubChem	715854
SureChEMBL	17830319