2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid

C13H19NO4S — CID 58931844

IUPAC2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CNC1CCCc2ccccc21
InChIInChI=1S/C13H19NO4S/c15-11(9-19(16,17)18)8-14-13-7-3-5-10-4-1-2-6-12(10)13/h1-2,4,6,11,13-15H,3,5,7-9H2,(H,16,17,18)
InChIKeyRVCNXLYPUSYBBB-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.90
Rot. Bonds5

About 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid

2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid (PubChem CID 58931844) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid
PubChem CID58931844
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CNC1CCCc2ccccc21
InChIInChI=1S/C13H19NO4S/c15-11(9-19(16,17)18)8-14-13-7-3-5-10-4-1-2-6-12(10)13/h1-2,4,6,11,13-15H,3,5,7-9H2,(H,16,17,18)
InChIKeyRVCNXLYPUSYBBB-UHFFFAOYSA-N
XLogP0.90
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.90
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

(2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid
CID 58691843
(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid
CID 58691893
1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 4555077
1-(diethylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol
CID 60710571
(2R)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol
CID 97107782
2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43652090
1-cyclopentyl-3-(2,3-dihydro-1H-inden-1-ylamino)propan-2-ol
CID 103157324
N-(3-methyl-2-propan-2-ylbutyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 102904359
(2R)-1-naphthalen-2-yloxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol
CID 2520495
3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butan-1-ol
CID 66091347
1-(2-prop-2-ynoxyphenoxy)-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol
CID 14751068
1-(2,3-dihydro-1H-inden-1-ylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 60729065

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid (CID 58931844) is 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid is O=S(=O)(O)CC(O)CNC1CCCc2ccccc21.
What is the InChIKey of 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid?
The InChIKey is RVCNXLYPUSYBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c15-11(9-19(16,17)18)8-14-13-7-3-5-10-4-1-2-6-12(10)13/h1-2,4,6,11,13-15H,3,5,7-9H2,(H,16,17,18).
What are the key properties of 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid?
2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid has a molecular weight of 285.37 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 58931844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).