2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid

C7H17NO5S — CID 88585219

IUPAC2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid
SMILESCCCC(O)NCC(O)CS(=O)(=O)O
InChIInChI=1S/C7H17NO5S/c1-2-3-7(10)8-4-6(9)5-14(11,12)13/h6-10H,2-5H2,1H3,(H,11,12,13)
InChIKeyXJAUHCYDFDYECG-UHFFFAOYSA-N
MW227.28 g/mol
LogP-1.06
Rot. Bonds7

About 2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid

2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid (PubChem CID 88585219) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid
PubChem CID88585219
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid
SMILESCCCC(O)NCC(O)CS(=O)(=O)O
InChIInChI=1S/C7H17NO5S/c1-2-3-7(10)8-4-6(9)5-14(11,12)13/h6-10H,2-5H2,1H3,(H,11,12,13)
InChIKeyXJAUHCYDFDYECG-UHFFFAOYSA-N
XLogP-1.06
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(1-hydroxybutylamino)propane-1,2-diol
CID 156656657
sodium;hydride;2-hydroxyoctadecane-1-sulfonic acid
CID 173433926
(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
CID 7004980
1,3-dihydroxybutane-1,4-disulfonic acid
CID 90795169
1-butylsulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 115476685
2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid
CID 88932687
3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 161312373
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium
CID 87688823
1-(propan-2-ylamino)pentan-2-ol
CID 20554634
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460
2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
CID 87853607
sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride
CID 173040678

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid (CID 88585219) is 2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid is CCCC(O)NCC(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid?
The InChIKey is XJAUHCYDFDYECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO5S/c1-2-3-7(10)8-4-6(9)5-14(11,12)13/h6-10H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid?
2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid has a molecular weight of 227.28 g/mol, XLogP of -1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid is sourced from PubChem (CID 88585219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).