2-aminopentanedioic acid;methanesulfonic acid

C6H13NO7S — CID 87765060

IUPAC2-aminopentanedioic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.CH4O3S/c6-3(5(9)10)1-2-4(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);1H3,(H,2,3,4)
InChIKeyXDVUWWVKGCJQNL-UHFFFAOYSA-N
MW243.24 g/mol
LogP-1.23
Rot. Bonds4

About 2-aminopentanedioic acid;methanesulfonic acid

2-aminopentanedioic acid;methanesulfonic acid (PubChem CID 87765060) has the molecular formula C6H13NO7S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-aminopentanedioic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-aminopentanedioic acid;methanesulfonic acid
PubChem CID87765060
Molecular FormulaC6H13NO7S
Molecular Weight243.24 g/mol
Exact Mass243.04
IUPAC Name2-aminopentanedioic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.CH4O3S/c6-3(5(9)10)1-2-4(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);1H3,(H,2,3,4)
InChIKeyXDVUWWVKGCJQNL-UHFFFAOYSA-N
XLogP-1.23
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
disodium;(2S)-2-aminopentanedioic acid;sulfate
CID 157119463
copper;zinc;2-aminopentanedioic acid
CID 24821508
CID 87237505
CID 87237505

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;methanesulfonic acid?
The IUPAC name of 2-aminopentanedioic acid;methanesulfonic acid (CID 87765060) is 2-aminopentanedioic acid;methanesulfonic acid.
What is the SMILES notation for 2-aminopentanedioic acid;methanesulfonic acid?
The canonical SMILES for 2-aminopentanedioic acid;methanesulfonic acid is CS(=O)(=O)O.NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;methanesulfonic acid?
The InChIKey is XDVUWWVKGCJQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4.CH4O3S/c6-3(5(9)10)1-2-4(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,7,8)(H,9,10);1H3,(H,2,3,4).
What are the key properties of 2-aminopentanedioic acid;methanesulfonic acid?
2-aminopentanedioic acid;methanesulfonic acid has a molecular weight of 243.24 g/mol, XLogP of -1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;methanesulfonic acid is sourced from PubChem (CID 87765060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).