2-aminobutanedioic acid;ethanesulfonic acid

C6H13NO7S — CID 175456066

IUPAC2-aminobutanedioic acid;ethanesulfonic acid
SMILESCCS(=O)(=O)O.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4.C2H6O3S/c5-2(4(8)9)1-3(6)7;1-2-6(3,4)5/h2H,1,5H2,(H,6,7)(H,8,9);2H2,1H3,(H,3,4,5)
InChIKeyLKCIEXZKFWIXAB-UHFFFAOYSA-N
MW243.24 g/mol
LogP-1.23
Rot. Bonds4

About 2-aminobutanedioic acid;ethanesulfonic acid

2-aminobutanedioic acid;ethanesulfonic acid (PubChem CID 175456066) has the molecular formula C6H13NO7S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-aminobutanedioic acid;ethanesulfonic acid.

Molecular Properties

Compound Name2-aminobutanedioic acid;ethanesulfonic acid
PubChem CID175456066
Molecular FormulaC6H13NO7S
Molecular Weight243.24 g/mol
Exact Mass243.04
IUPAC Name2-aminobutanedioic acid;ethanesulfonic acid
SMILESCCS(=O)(=O)O.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4.C2H6O3S/c5-2(4(8)9)1-3(6)7;1-2-6(3,4)5/h2H,1,5H2,(H,6,7)(H,8,9);2H2,1H3,(H,3,4,5)
InChIKeyLKCIEXZKFWIXAB-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

2-aminobutanedioic acid;methanesulfonic acid
CID 87903305
2-aminobutanedioic acid;selane
CID 174828111
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;molybdenum
CID 76550864
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
CID 131864134
CID 131864134
2-aminobutanedioic acid;bis(2-aminopropanoic acid)
CID 154929079
2-aminobutanedioic acid;carbamic acid
CID 87364941
calcium;2-aminobutanedioic acid;hydron
CID 173271568

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;ethanesulfonic acid?
The IUPAC name of 2-aminobutanedioic acid;ethanesulfonic acid (CID 175456066) is 2-aminobutanedioic acid;ethanesulfonic acid.
What is the SMILES notation for 2-aminobutanedioic acid;ethanesulfonic acid?
The canonical SMILES for 2-aminobutanedioic acid;ethanesulfonic acid is CCS(=O)(=O)O.NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-aminobutanedioic acid;ethanesulfonic acid?
The InChIKey is LKCIEXZKFWIXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4.C2H6O3S/c5-2(4(8)9)1-3(6)7;1-2-6(3,4)5/h2H,1,5H2,(H,6,7)(H,8,9);2H2,1H3,(H,3,4,5).
What are the key properties of 2-aminobutanedioic acid;ethanesulfonic acid?
2-aminobutanedioic acid;ethanesulfonic 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-aminobutanedioic acid;ethanesulfonic acid is sourced from PubChem (CID 175456066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).