4-amino-1-hydroxybutane-2-sulfonic acid

C4H11NO4S — CID 23069357

IUPAC4-amino-1-hydroxybutane-2-sulfonic acid
SMILESNCCC(CO)S(=O)(=O)O
InChIInChI=1S/C4H11NO4S/c5-2-1-4(3-6)10(7,8)9/h4,6H,1-3,5H2,(H,7,8,9)
InChIKeyYNELNNAGJGJMLL-UHFFFAOYSA-N
MW169.20 g/mol
LogP-1.42
Rot. Bonds4

About 4-amino-1-hydroxybutane-2-sulfonic acid

4-amino-1-hydroxybutane-2-sulfonic acid (PubChem CID 23069357) has the molecular formula C4H11NO4S and a molecular weight of 169.20 g/mol. Its IUPAC name is 4-amino-1-hydroxybutane-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-1-hydroxybutane-2-sulfonic acid
PubChem CID23069357
Molecular FormulaC4H11NO4S
Molecular Weight169.20 g/mol
Exact Mass169.04
IUPAC Name4-amino-1-hydroxybutane-2-sulfonic acid
SMILESNCCC(CO)S(=O)(=O)O
InChIInChI=1S/C4H11NO4S/c5-2-1-4(3-6)10(7,8)9/h4,6H,1-3,5H2,(H,7,8,9)
InChIKeyYNELNNAGJGJMLL-UHFFFAOYSA-N
XLogP-1.42
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-1.42
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

(Hydroxymethyl)methyl-3-aminopropanesulfonic acid
CID 17821717
1-Amino-4-hydroxybutane-2-sulfonic acid
CID 20233462
2-[Tris-(hydroxy-methyl)-methyl]-amino ethanesulfonic acid
CID 21248699
Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid
CID 21619899
[Hydroxymethyl]-2-aminoethane-sulfonic acid
CID 22621462
beta-Hydroxyethyl-alpha-aminomethanesulfonic acid
CID 53733817
2-Amino-4-hydroxybutane-1-sulfonic acid
CID 56995264
(2S)-1-amino-3-hydroxypropane-2-sulfonic acid
CID 101765141
n,n'-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid
CID 129713599
(Hydroxymethyl)-4-aminobutanesulfonic acid
CID 129800899
2-Hydroxyethyl-2-amino ethane sulfonic acid sodium salt
CID 156630728
3-(4-Hydroxybutylamino)propane-1-sulfonic acid
CID 10130539

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-hydroxybutane-2-sulfonic acid?
The IUPAC name of 4-amino-1-hydroxybutane-2-sulfonic acid (CID 23069357) is 4-amino-1-hydroxybutane-2-sulfonic acid.
What is the SMILES notation for 4-amino-1-hydroxybutane-2-sulfonic acid?
The canonical SMILES for 4-amino-1-hydroxybutane-2-sulfonic acid is NCCC(CO)S(=O)(=O)O.
What is the InChIKey of 4-amino-1-hydroxybutane-2-sulfonic acid?
The InChIKey is YNELNNAGJGJMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO4S/c5-2-1-4(3-6)10(7,8)9/h4,6H,1-3,5H2,(H,7,8,9).
What are the key properties of 4-amino-1-hydroxybutane-2-sulfonic acid?
4-amino-1-hydroxybutane-2-sulfonic acid has a molecular weight of 169.20 g/mol, XLogP of -1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-hydroxybutane-2-sulfonic acid is sourced from PubChem (CID 23069357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).