1-amino-3-hydroxypropane-2-sulfonic acid

C3H9NO4S — CID 22621462

IUPAC1-amino-3-hydroxypropane-2-sulfonic acid
SMILESNCC(CO)S(=O)(=O)O
InChIInChI=1S/C3H9NO4S/c4-1-3(2-5)9(6,7)8/h3,5H,1-2,4H2,(H,6,7,8)
InChIKeyUMTBGMXFTSIKBH-UHFFFAOYSA-N
MW155.17 g/mol
LogP-1.81
Rot. Bonds3

About 1-amino-3-hydroxypropane-2-sulfonic acid

1-amino-3-hydroxypropane-2-sulfonic acid (PubChem CID 22621462) has the molecular formula C3H9NO4S and a molecular weight of 155.17 g/mol. Its IUPAC name is 1-amino-3-hydroxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-hydroxypropane-2-sulfonic acid
PubChem CID22621462
Molecular FormulaC3H9NO4S
Molecular Weight155.17 g/mol
Exact Mass155.03
IUPAC Name1-amino-3-hydroxypropane-2-sulfonic acid
SMILESNCC(CO)S(=O)(=O)O
InChIInChI=1S/C3H9NO4S/c4-1-3(2-5)9(6,7)8/h3,5H,1-2,4H2,(H,6,7,8)
InChIKeyUMTBGMXFTSIKBH-UHFFFAOYSA-N
XLogP-1.81
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 5-1.81
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-Amino-1-hydroxyethanesulfonic acid
CID 17803212
Cysteinolic acid
CID 167538
[2-Hydroxymethyl]-2-aminoethanesulfonic acid
CID 9812831
2-Azaniumyl-3-hydroxypropane-1-sulfonate
CID 134928567
N-(3-hydroxypropyl)-2-methoxyethanesulfonamide
CID 61608871
Ammonio-2-hydroxy-3-propanesulfonate
CID 5239185
1-Propanesulfonic acid, 3-amino-2-hydroxy-
CID 5239186
Amino isethionic acid
CID 17857481
1-Amino-4-hydroxybutane-2-sulfonic acid
CID 20233462
1-Amino-3-hydroxy-2-methylpropane-2-sulfonic acid
CID 20539955
beta-Hydroxyethyl-alpha-aminomethanesulfonic acid
CID 53733817
2-Amino-4-hydroxybutane-1-sulfonic acid
CID 56995264

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-hydroxypropane-2-sulfonic acid?
The IUPAC name of 1-amino-3-hydroxypropane-2-sulfonic acid (CID 22621462) is 1-amino-3-hydroxypropane-2-sulfonic acid.
What is the SMILES notation for 1-amino-3-hydroxypropane-2-sulfonic acid?
The canonical SMILES for 1-amino-3-hydroxypropane-2-sulfonic acid is NCC(CO)S(=O)(=O)O.
What is the InChIKey of 1-amino-3-hydroxypropane-2-sulfonic acid?
The InChIKey is UMTBGMXFTSIKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO4S/c4-1-3(2-5)9(6,7)8/h3,5H,1-2,4H2,(H,6,7,8).
What are the key properties of 1-amino-3-hydroxypropane-2-sulfonic acid?
1-amino-3-hydroxypropane-2-sulfonic acid has a molecular weight of 155.17 g/mol, XLogP of -1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-hydroxypropane-2-sulfonic acid is sourced from PubChem (CID 22621462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).