3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid

C9H20N2O7S2 — CID 58598637

IUPAC3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)C(=O)N(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H20N2O7S2/c1-10(5-3-7-19(13,14)15)9(12)11(2)6-4-8-20(16,17)18/h3-8H2,1-2H3,(H,13,14,15)(H,16,17,18)
InChIKeyCAQPXONONAYZGO-UHFFFAOYSA-N
MW332.40 g/mol
LogP-0.47
Rot. Bonds8

About 3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid

3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid (PubChem CID 58598637) has the molecular formula C9H20N2O7S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
PubChem CID58598637
Molecular FormulaC9H20N2O7S2
Molecular Weight332.40 g/mol
Exact Mass332.07
IUPAC Name3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)C(=O)N(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H20N2O7S2/c1-10(5-3-7-19(13,14)15)9(12)11(2)6-4-8-20(16,17)18/h3-8H2,1-2H3,(H,13,14,15)(H,16,17,18)
InChIKeyCAQPXONONAYZGO-UHFFFAOYSA-N
XLogP-0.47
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
4-oxopentane-1-sulfonic acid
CID 58091797
3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
CID 90429262
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid
CID 130266372
3-[hydroxy(propyl)amino]propane-1-sulfonic acid
CID 23169120
4-[ethyl(methyl)amino]butane-1-sulfonic acid
CID 54170447
3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid
CID 57223750
N-methyl-N-(3-methylsulfonylpropyl)acetamide
CID 23402949
3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid
CID 88769209
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid (CID 58598637) is 3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid is CN(CCCS(=O)(=O)O)C(=O)N(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid?
The InChIKey is CAQPXONONAYZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O7S2/c1-10(5-3-7-19(13,14)15)9(12)11(2)6-4-8-20(16,17)18/h3-8H2,1-2H3,(H,13,14,15)(H,16,17,18).
What are the key properties of 3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid?
3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid has a molecular weight of 332.40 g/mol, XLogP of -0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 58598637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).