ISDA: 4G37

Structural Complex

Chemical ID: XLX

IUPAC Name: 4,4'-(ethylenediimino)bis[4-oxobutyrate]

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C11 H18 N2 O6

Molecular weight: 274.270

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-({2-[(3-carboxypropanoyl)amino]ethyl}amino)-5-oxopentanoic acid
OpenEye OEToolkits	1.7.6	5-oxidanylidene-5-[2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]ethylamino]pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCNC(=O)CCC(=O)O)CCCC(=O)O
InChI	InChI	1.03	InChI=1S/C11H18N2O6/c14-8(2-1-3-10(16)17)12-6-7-13-9(15)4-5-11(18)19/h1-7H2,(H,12,14)(H,13,15)(H,16,17)(H,18,19)
InChIKey	InChI	1.03	JUHMDCQKNGDTCV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)CCCC(=O)NCCNC(=O)CCC(O)=O
SMILES	CACTVS	3.370	OC(=O)CCCC(=O)NCCNC(=O)CCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C(CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O
SMILES	OpenEye OEToolkits	1.7.6	C(CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	137350165
ZINC	ZINC000098209610