Compound Summary for: CID 44151639

Molecular Formula: C8H7NNaO8-3   Molecular Weight: 268.132849   InChIKey: SGCNRYGGTNQJOV-ZRCOPKFRSA-J
Compound Information
CID 44151639
Create Date: 2009-08-21
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 268.132849 [g/mol]
Molecular FormulaC8H7NNaO8-3
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count4
Exact Mass268.006935
MonoIsotopic Mass268.006935
Topological Polar Surface Area173
Heavy Atom Count18
Formal Charge-3
Complexity284
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;(2S)-2-(1,2-dicarboxylatoethylamino)butanedioate
InChIInChI=1S/C8H11NO8.Na/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;+1/p-4/t3-,4?;/m0./s1
InChIKeySGCNRYGGTNQJOV-ZRCOPKFRSA-J
Canonical SMILESC(C(C(=O)[O-])NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+]
Isomeric SMILESC([C@@H](C(=O)[O-])NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+]
Old Version Substance Information