3-(2-methylbutylamino)-2-sulfopropanoic acid

C8H17NO5S — CID 21395640

IUPAC3-(2-methylbutylamino)-2-sulfopropanoic acid
SMILESCCC(C)CNCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H17NO5S/c1-3-6(2)4-9-5-7(8(10)11)15(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyQUQOQTUPYVQUTG-UHFFFAOYSA-N
MW239.29 g/mol
LogP-0.04
Rot. Bonds7

About 3-(2-methylbutylamino)-2-sulfopropanoic acid

3-(2-methylbutylamino)-2-sulfopropanoic acid (PubChem CID 21395640) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-(2-methylbutylamino)-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-(2-methylbutylamino)-2-sulfopropanoic acid
PubChem CID21395640
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name3-(2-methylbutylamino)-2-sulfopropanoic acid
SMILESCCC(C)CNCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H17NO5S/c1-3-6(2)4-9-5-7(8(10)11)15(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyQUQOQTUPYVQUTG-UHFFFAOYSA-N
XLogP-0.04
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-0.04
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutylamino)-2-sulfopropanoic acid?
The IUPAC name of 3-(2-methylbutylamino)-2-sulfopropanoic acid (CID 21395640) is 3-(2-methylbutylamino)-2-sulfopropanoic acid.
What is the SMILES notation for 3-(2-methylbutylamino)-2-sulfopropanoic acid?
The canonical SMILES for 3-(2-methylbutylamino)-2-sulfopropanoic acid is CCC(C)CNCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-(2-methylbutylamino)-2-sulfopropanoic acid?
The InChIKey is QUQOQTUPYVQUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S/c1-3-6(2)4-9-5-7(8(10)11)15(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H,12,13,14).
What are the key properties of 3-(2-methylbutylamino)-2-sulfopropanoic acid?
3-(2-methylbutylamino)-2-sulfopropanoic acid has a molecular weight of 239.29 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutylamino)-2-sulfopropanoic acid is sourced from PubChem (CID 21395640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).