1-amino-4-hydroxypentane-2-sulfonic acid

C5H13NO4S — CID 150612541

IUPAC1-amino-4-hydroxypentane-2-sulfonic acid
SMILESCC(O)CC(CN)S(=O)(=O)O
InChIInChI=1S/C5H13NO4S/c1-4(7)2-5(3-6)11(8,9)10/h4-5,7H,2-3,6H2,1H3,(H,8,9,10)
InChIKeyIUFAWWVYKHPLEU-UHFFFAOYSA-N
MW183.23 g/mol
LogP-1.03
Rot. Bonds4

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

1-amino-4-hydroxypentane-2-sulfonic acid (PubChem CID 150612541) has the molecular formula C5H13NO4S and a molecular weight of 183.23 g/mol. Its IUPAC name is 1-amino-4-hydroxypentane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-hydroxypentane-2-sulfonic acid
PubChem CID150612541
Molecular FormulaC5H13NO4S
Molecular Weight183.23 g/mol
Exact Mass183.06
IUPAC Name1-amino-4-hydroxypentane-2-sulfonic acid
SMILESCC(O)CC(CN)S(=O)(=O)O
InChIInChI=1S/C5H13NO4S/c1-4(7)2-5(3-6)11(8,9)10/h4-5,7H,2-3,6H2,1H3,(H,8,9,10)
InChIKeyIUFAWWVYKHPLEU-UHFFFAOYSA-N
XLogP-1.03
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-1.03
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

1-aminopentane-2-sulfonic acid
CID 88729087
1-amino-3-methoxypropane-2-sulfonic acid
CID 87311399
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
potassium 1-aminopropane-2-sulfonic acid
CID 23077128
1,5-diaminopentane-2-sulfonic acid
CID 130176465
1-aminopentadecane-2-sulfonic acid
CID 19067551
propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol;sulfuric acid
CID 87528272
1,5-dihydroxy-4-methylpentane-2-sulfonic acid
CID 87342373
sodium;2-amino-1-hydroxyethanesulfonic acid;hydride
CID 175556811
6-amino-5-methyl-6-oxohexane-3-sulfonic acid
CID 90073176
2,6-diamino-5-sulfohexanoic acid
CID 174656340

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxypentane-2-sulfonic acid?
The IUPAC name of 1-amino-4-hydroxypentane-2-sulfonic acid (CID 150612541) is 1-amino-4-hydroxypentane-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-hydroxypentane-2-sulfonic acid?
The canonical SMILES for 1-amino-4-hydroxypentane-2-sulfonic acid is CC(O)CC(CN)S(=O)(=O)O.
What is the InChIKey of 1-amino-4-hydroxypentane-2-sulfonic acid?
The InChIKey is IUFAWWVYKHPLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO4S/c1-4(7)2-5(3-6)11(8,9)10/h4-5,7H,2-3,6H2,1H3,(H,8,9,10).
What are the key properties of 1-amino-4-hydroxypentane-2-sulfonic acid?
1-amino-4-hydroxypentane-2-sulfonic acid has a molecular weight of 183.23 g/mol, XLogP of -1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxypentane-2-sulfonic acid is sourced from PubChem (CID 150612541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).