1-amino-3-methoxypropane-2-sulfonic acid

C4H11NO4S — CID 87311399

IUPAC1-amino-3-methoxypropane-2-sulfonic acid
SMILESCOCC(CN)S(=O)(=O)O
InChIInChI=1S/C4H11NO4S/c1-9-3-4(2-5)10(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8)
InChIKeyAJLVAAONKOBFCH-UHFFFAOYSA-N
MW169.20 g/mol
LogP-1.15
Rot. Bonds4

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

1-amino-3-methoxypropane-2-sulfonic acid (PubChem CID 87311399) has the molecular formula C4H11NO4S and a molecular weight of 169.20 g/mol. Its IUPAC name is 1-amino-3-methoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-methoxypropane-2-sulfonic acid
PubChem CID87311399
Molecular FormulaC4H11NO4S
Molecular Weight169.20 g/mol
Exact Mass169.04
IUPAC Name1-amino-3-methoxypropane-2-sulfonic acid
SMILESCOCC(CN)S(=O)(=O)O
InChIInChI=1S/C4H11NO4S/c1-9-3-4(2-5)10(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8)
InChIKeyAJLVAAONKOBFCH-UHFFFAOYSA-N
XLogP-1.15
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropane-1,2-disulfonic acid
CID 58983664
1-aminopentane-2-sulfonic acid
CID 88729087
1-amino-4-hydroxypentane-2-sulfonic acid
CID 150612541
1-(butylamino)-3-methoxypropane-2-sulfonic acid
CID 154389159
1,3-dimethoxypropane-2-sulfonyl chloride
CID 122163174
1,5-diaminopentane-2-sulfonic acid
CID 130176465
1-aminopentadecane-2-sulfonic acid
CID 19067551
N-(1-amino-3-methoxypropan-2-yl)-2-methylsulfonylacetamide
CID 106180213
1-amino-4-oxohenicosane-2-sulfonic acid
CID 18681316
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
3-methoxy-2-methylpropane-1-sulfonic acid
CID 118939015
1-chloro-3-methoxypropane-2-sulfonyl chloride
CID 55279805

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methoxypropane-2-sulfonic acid?
The IUPAC name of 1-amino-3-methoxypropane-2-sulfonic acid (CID 87311399) is 1-amino-3-methoxypropane-2-sulfonic acid.
What is the SMILES notation for 1-amino-3-methoxypropane-2-sulfonic acid?
The canonical SMILES for 1-amino-3-methoxypropane-2-sulfonic acid is COCC(CN)S(=O)(=O)O.
What is the InChIKey of 1-amino-3-methoxypropane-2-sulfonic acid?
The InChIKey is AJLVAAONKOBFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO4S/c1-9-3-4(2-5)10(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8).
What are the key properties of 1-amino-3-methoxypropane-2-sulfonic acid?
1-amino-3-methoxypropane-2-sulfonic acid has a molecular weight of 169.20 g/mol, XLogP of -1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methoxypropane-2-sulfonic acid is sourced from PubChem (CID 87311399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).