ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid

C9H23NO4S — CID 176694911

IUPACethane;2-(methylamino)-3-oxobutane-1-sulfonic acid
SMILESCC.CC.CNC(CS(=O)(=O)O)C(C)=O
InChIInChI=1S/C5H11NO4S.2C2H6/c1-4(7)5(6-2)3-11(8,9)10;2*1-2/h5-6H,3H2,1-2H3,(H,8,9,10);2*1-2H3
InChIKeyMBFKTRJONGBQAK-UHFFFAOYSA-N
MW241.35 g/mol
LogP1.10
Rot. Bonds4

About ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid

ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid (PubChem CID 176694911) has the molecular formula C9H23NO4S and a molecular weight of 241.35 g/mol. Its IUPAC name is ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Nameethane;2-(methylamino)-3-oxobutane-1-sulfonic acid
PubChem CID176694911
Molecular FormulaC9H23NO4S
Molecular Weight241.35 g/mol
Exact Mass241.13
IUPAC Nameethane;2-(methylamino)-3-oxobutane-1-sulfonic acid
SMILESCC.CC.CNC(CS(=O)(=O)O)C(C)=O
InChIInChI=1S/C5H11NO4S.2C2H6/c1-4(7)5(6-2)3-11(8,9)10;2*1-2/h5-6H,3H2,1-2H3,(H,8,9,10);2*1-2H3
InChIKeyMBFKTRJONGBQAK-UHFFFAOYSA-N
XLogP1.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-oxobutane-1-sulfonic acid
CID 174550329
[2-(methylamino)-3-oxobutyl]azanide
CID 54347753
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
3-(methylamino)nonan-2-one
CID 21024660
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
3-(methylamino)hexan-2-one
CID 90877104
N-[(2S)-2-(methylamino)-3-oxobutyl]acetamide
CID 142343906
CID 166448994
CID 166448994
(2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid
CID 163496429
2-(ethylamino)-3-oxopentane-1-sulfonic acid
CID 167068949

Frequently Asked Questions

What is the IUPAC name of ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid?
The IUPAC name of ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid (CID 176694911) is ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid.
What is the SMILES notation for ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid?
The canonical SMILES for ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid is CC.CC.CNC(CS(=O)(=O)O)C(C)=O.
What is the InChIKey of ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid?
The InChIKey is MBFKTRJONGBQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S.2C2H6/c1-4(7)5(6-2)3-11(8,9)10;2*1-2/h5-6H,3H2,1-2H3,(H,8,9,10);2*1-2H3.
What are the key properties of ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid?
ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid has a molecular weight of 241.35 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(methylamino)-3-oxobutane-1-sulfonic acid is sourced from PubChem (CID 176694911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).