Structural Complex
Chemical ID: A1BWD
IUPAC Name: 4-[(2-hydroxyethyl)amino]-4-oxobutanoic acid
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C6 H11 N O4
Molecular weight: 161.156
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 3
Rotatable Bonds: 6
Heavy Atoms: 11
Systematic name
Program Version Descriptor
ACDLabs 14.52 4-[(2-hydroxyethyl)amino]-4-oxobutanoic acid
OpenEye OEToolkits 3.1.0.0 4-(2-hydroxyethylamino)-4-oxidanylidene-butanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(CCC(=O)O)NCCO
InChI InChI 1.06 InChI=1S/C6H11NO4/c8-4-3-7-5(9)1-2-6(10)11/h8H,1-4H2,(H,7,9)(H,10,11)
InChIKey InChI 1.06 DRIXHLZKJCLQJN-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OCCNC(=O)CCC(O)=O
SMILES CACTVS 3.385 OCCNC(=O)CCC(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C(CC(=O)O)C(=O)NCCO
SMILES OpenEye OEToolkits 3.1.0.0 C(CC(=O)O)C(=O)NCCO
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