D,L-Aspartic acid, N-(1,2-dicarboxyethyl-,tetrasodium salt

General Information

Mainterm	D,L-Aspartic acid, N-(1,2-dicarboxyethyl-,tetrasodium salt
CAS Reg.No.(or other ID)	144538-83-0
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	9927753
IUPAC Name	tetrasodium;2-(1,2-dicarboxylatoethylamino)butanedioate
InChI	InChI=1S/C8H11NO8.4Na/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;;;;/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;/q;4*+1/p-4
InChI Key	GYBINGQBXROMRS-UHFFFAOYSA-J
Canonical SMILES	C(C(C(=O)[O-])NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Molecular Formula	C8H7NNa4O8

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	337.102
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Complexity	284.0
CACTVS Substructure Key Fingerprint	A A A D c Y B y P D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A Q A A A A C C j B g A Q A C A L A A A A I A A C Q C A A A A A A A A A A A A I G I A A A C A B g A A C A E A A A G E A C Q A A B D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	173.0
Monoisotopic Mass	336.976
Exact Mass	336.976
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	5

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Aspartic acid and derivatives
Alternative Parents	Amino acids Alpha amino acids Carboxylic acids Hydrocarbon derivatives Organic zwitterions Dialkylamines Organic oxides Organic sodium salts Tetracarboxylic acids and derivatives Carbonyl compounds Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Aspartic acid or derivatives - Tetracarboxylic acid or derivatives - Alpha-amino acid - Carboxylic acid salt - Amino acid - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Organic alkali metal salt - Organic zwitterion - Organic oxide - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic sodium salt - Carbonyl group - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

From ClassyFire