2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid

C8H17NO6S — CID 87718280

IUPAC2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid
SMILESCC(C)CC(=O)C(=O)O.NCCS(=O)(=O)O
InChIInChI=1S/C6H10O3.C2H7NO3S/c1-4(2)3-5(7)6(8)9;3-1-2-7(4,5)6/h4H,3H2,1-2H3,(H,8,9);1-3H2,(H,4,5,6)
InChIKeyBTUDZOMAYXZDIX-UHFFFAOYSA-N
MW255.29 g/mol
LogP-0.48
Rot. Bonds5

About 2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid

2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid (PubChem CID 87718280) has the molecular formula C8H17NO6S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid
PubChem CID87718280
Molecular FormulaC8H17NO6S
Molecular Weight255.29 g/mol
Exact Mass255.08
IUPAC Name2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid
SMILESCC(C)CC(=O)C(=O)O.NCCS(=O)(=O)O
InChIInChI=1S/C6H10O3.C2H7NO3S/c1-4(2)3-5(7)6(8)9;3-1-2-7(4,5)6/h4H,3H2,1-2H3,(H,8,9);1-3H2,(H,4,5,6)
InChIKeyBTUDZOMAYXZDIX-UHFFFAOYSA-N
XLogP-0.48
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid 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;hydride;4-methyl-2-oxopentanoic acid
CID 173063393
2-aminoethanesulfonic acid;iron
CID 174379186
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
Ethanesulfonic acid,2-amino-, sodium salt (1:1)
CID 53471337
2-aminoethanesulfonic acid;urea;hydrate
CID 134249189
2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine
CID 174739722
2-aminoethanesulfonic acid;deuterium monohydride
CID 175205944
strontium;2-aminoethanesulfonic acid;hydride
CID 174530602
4-methyl-2-oxopentanoic acid;2-oxopentanoic acid
CID 159940817
2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
CID 174886730
CID 22244101
CID 22244101
2-aminoethanesulfonic acid;phosphoric acid
CID 174528492

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid?
The IUPAC name of 2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid (CID 87718280) is 2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid.
What is the SMILES notation for 2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid?
The canonical SMILES for 2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid is CC(C)CC(=O)C(=O)O.NCCS(=O)(=O)O.
What is the InChIKey of 2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid?
The InChIKey is BTUDZOMAYXZDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C2H7NO3S/c1-4(2)3-5(7)6(8)9;3-1-2-7(4,5)6/h4H,3H2,1-2H3,(H,8,9);1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid?
2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid has a molecular weight of 255.29 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid is sourced from PubChem (CID 87718280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).