2-aminobutanedioic acid;methanesulfonic acid

C5H11NO7S — CID 87903305

IUPAC2-aminobutanedioic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4.CH4O3S/c5-2(4(8)9)1-3(6)7;1-5(2,3)4/h2H,1,5H2,(H,6,7)(H,8,9);1H3,(H,2,3,4)
InChIKeyZGFVVZXWVAVCNX-UHFFFAOYSA-N
MW229.21 g/mol
LogP-1.62
Rot. Bonds3

About 2-aminobutanedioic acid;methanesulfonic acid

2-aminobutanedioic acid;methanesulfonic acid (PubChem CID 87903305) has the molecular formula C5H11NO7S and a molecular weight of 229.21 g/mol. Its IUPAC name is 2-aminobutanedioic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-aminobutanedioic acid;methanesulfonic acid
PubChem CID87903305
Molecular FormulaC5H11NO7S
Molecular Weight229.21 g/mol
Exact Mass229.03
IUPAC Name2-aminobutanedioic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4.CH4O3S/c5-2(4(8)9)1-3(6)7;1-5(2,3)4/h2H,1,5H2,(H,6,7)(H,8,9);1H3,(H,2,3,4)
InChIKeyZGFVVZXWVAVCNX-UHFFFAOYSA-N
XLogP-1.62
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-1.62
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;ethanesulfonic acid
CID 175456066
2-aminobutanedioic acid;selane
CID 174828111
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;molybdenum
CID 76550864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
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;methanesulfonic acid?
The IUPAC name of 2-aminobutanedioic acid;methanesulfonic acid (CID 87903305) is 2-aminobutanedioic acid;methanesulfonic acid.
What is the SMILES notation for 2-aminobutanedioic acid;methanesulfonic acid?
The canonical SMILES for 2-aminobutanedioic acid;methanesulfonic acid is CS(=O)(=O)O.NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-aminobutanedioic acid;methanesulfonic acid?
The InChIKey is ZGFVVZXWVAVCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4.CH4O3S/c5-2(4(8)9)1-3(6)7;1-5(2,3)4/h2H,1,5H2,(H,6,7)(H,8,9);1H3,(H,2,3,4).
What are the key properties of 2-aminobutanedioic acid;methanesulfonic acid?
2-aminobutanedioic acid;methanesulfonic acid has a molecular weight of 229.21 g/mol, XLogP of -1.62, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;methanesulfonic acid is sourced from PubChem (CID 87903305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).