Compound Summary for: CID 85314

Molecular Formula: C5H8NNaO4   Molecular Weight: 169.111089   InChIKey: LPUQAYUQRXPFSQ-DFWYDOINSA-M
Compound Information
CID 85314
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 169.111089 [g/mol]
Molecular FormulaC5H8NNaO4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count3
Exact Mass169.035102
MonoIsotopic Mass169.035102
Topological Polar Surface Area103
Heavy Atom Count11
Formal Charge0
Complexity139
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;(2S)-2-amino-5-hydroxy-5-oxopentanoate
InChIInChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1
InChIKeyLPUQAYUQRXPFSQ-DFWYDOINSA-M
Canonical SMILESC(CC(=O)O)C(C(=O)[O-])N.[Na+]
Isomeric SMILESC(CC(=O)O)[C@@H](C(=O)[O-])N.[Na+]
Old Version Substance Information