2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid

C6H15NO4S — CID 54222396

IUPAC2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid
SMILESCC(O)C(C)NCCS(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-5(6(2)8)7-3-4-12(9,10)11/h5-8H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyQDMSULDSZSFUJK-UHFFFAOYSA-N
MW197.26 g/mol
LogP-0.77
Rot. Bonds5

About 2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid

2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid (PubChem CID 54222396) has the molecular formula C6H15NO4S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid
PubChem CID54222396
Molecular FormulaC6H15NO4S
Molecular Weight197.26 g/mol
Exact Mass197.07
IUPAC Name2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid
SMILESCC(O)C(C)NCCS(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-5(6(2)8)7-3-4-12(9,10)11/h5-8H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyQDMSULDSZSFUJK-UHFFFAOYSA-N
XLogP-0.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid
CID 88640887
3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid
CID 54026549
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118
2-(pentadecan-2-ylamino)ethanesulfonic acid
CID 12698311
methane;2-(methylamino)ethanesulfonic acid
CID 160562467
CID 87316940
CID 87316940
5-(3-hydroxybutan-2-ylamino)pentan-2-ol
CID 106130571
2-(icosan-8-ylamino)ethanesulfonic acid
CID 170315512
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
disodium;hydride;2-(methylamino)ethanesulfonic acid
CID 173271424
3-sulfanyl-2-(2-sulfoethylamino)propanoic acid
CID 155167279

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid?
The IUPAC name of 2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid (CID 54222396) is 2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid?
The canonical SMILES for 2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid is CC(O)C(C)NCCS(=O)(=O)O.
What is the InChIKey of 2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid?
The InChIKey is QDMSULDSZSFUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO4S/c1-5(6(2)8)7-3-4-12(9,10)11/h5-8H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of 2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid?
2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid has a molecular weight of 197.26 g/mol, XLogP of -0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid is sourced from PubChem (CID 54222396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).