sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate

C13H24NNaO12 — CID 172856742

IUPACsodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)[O-].N[C@@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C5H9NO4.4C2H4O2.Na/c6-3(5(9)10)1-2-4(7)8;4*1-2(3)4;/h3H,1-2,6H2,(H,7,8)(H,9,10);4*1H3,(H,3,4);/q;;;;;+1/p-1/t3-;;;;;/m0...../s1
InChIKeyYUPBAJCNNHIYIU-NBINMXDDSA-M
MW409.32 g/mol
LogP-4.70
Rot. Bonds4

About sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate

sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate (PubChem CID 172856742) has the molecular formula C13H24NNaO12 and a molecular weight of 409.32 g/mol. Its IUPAC name is sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate.

Molecular Properties

Compound Namesodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate
PubChem CID172856742
Molecular FormulaC13H24NNaO12
Molecular Weight409.32 g/mol
Exact Mass409.12
IUPAC Namesodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)[O-].N[C@@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C5H9NO4.4C2H4O2.Na/c6-3(5(9)10)1-2-4(7)8;4*1-2(3)4;/h3H,1-2,6H2,(H,7,8)(H,9,10);4*1H3,(H,3,4);/q;;;;;+1/p-1/t3-;;;;;/m0...../s1
InChIKeyYUPBAJCNNHIYIU-NBINMXDDSA-M
XLogP-4.70
TPSA252.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.32
LogP ≤ 5-4.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;(2R)-2-aminopentanedioic acid;hydride
CID 172998244
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(4R)-4-amino-5-oxohexanoic acid;(2S)-2-aminopentanedioic acid;methane
CID 163711224
sodium;(2R)-2-aminopentanedioic acid;hydride;hydrate
CID 173032516
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate?
The IUPAC name of sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate (CID 172856742) is sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate.
What is the SMILES notation for sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate?
The canonical SMILES for sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)[O-].N[C@@H](CCC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate?
The InChIKey is YUPBAJCNNHIYIU-NBINMXDDSA-M. The full InChI is InChI=1S/C5H9NO4.4C2H4O2.Na/c6-3(5(9)10)1-2-4(7)8;4*1-2(3)4;/h3H,1-2,6H2,(H,7,8)(H,9,10);4*1H3,(H,3,4);/q;;;;;+1/p-1/t3-;;;;;/m0...../s1.
What are the key properties of sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate?
sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate has a molecular weight of 409.32 g/mol, XLogP of -4.70, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate is sourced from PubChem (CID 172856742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).