3-(butylamino)-2-sulfopropanoic acid

C7H15NO5S — CID 21395629

IUPAC3-(butylamino)-2-sulfopropanoic acid
SMILESCCCCNCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H15NO5S/c1-2-3-4-8-5-6(7(9)10)14(11,12)13/h6,8H,2-5H2,1H3,(H,9,10)(H,11,12,13)
InChIKeyBYZUSGYPNPLBAR-UHFFFAOYSA-N
MW225.27 g/mol
LogP-0.28
Rot. Bonds7

About 3-(butylamino)-2-sulfopropanoic acid

3-(butylamino)-2-sulfopropanoic acid (PubChem CID 21395629) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is 3-(butylamino)-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-(butylamino)-2-sulfopropanoic acid
PubChem CID21395629
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Name3-(butylamino)-2-sulfopropanoic acid
SMILESCCCCNCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H15NO5S/c1-2-3-4-8-5-6(7(9)10)14(11,12)13/h6,8H,2-5H2,1H3,(H,9,10)(H,11,12,13)
InChIKeyBYZUSGYPNPLBAR-UHFFFAOYSA-N
XLogP-0.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Oxo-3-(2-sulfoethylamino)propanoic acid
CID 54159060
N-carboxyethyltaurine
CID 54428536
2,2-Difluoro-3-[(2-methanesulfonylethyl)amino]propanoic acid
CID 165955815
3-(2-Methylbut-3-ynylamino)-2-sulfopropanoic acid
CID 21395622
3-(2-Methylbutylamino)-2-sulfopropanoic acid
CID 21395640
3-(Ethylamino)-2-sulfopropanoic acid
CID 21395643
3-(2-Methoxyethylamino)-2-sulfopropanoic acid
CID 21395645
3-(Propan-2-ylamino)-2-sulfopropanoic acid
CID 21395646
3-Acetamido-2-sulfopropanoic acid
CID 24977625
2-(Acetamidomethyl)-4-sulfobutanoic acid
CID 58995657
3-(2-Methylsulfonylethylamino)propanoic acid
CID 60915935
2-(2-Carboxyethylamino)-2-oxoethanesulfinate
CID 84665927

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-2-sulfopropanoic acid?
The IUPAC name of 3-(butylamino)-2-sulfopropanoic acid (CID 21395629) is 3-(butylamino)-2-sulfopropanoic acid.
What is the SMILES notation for 3-(butylamino)-2-sulfopropanoic acid?
The canonical SMILES for 3-(butylamino)-2-sulfopropanoic acid is CCCCNCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-(butylamino)-2-sulfopropanoic acid?
The InChIKey is BYZUSGYPNPLBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S/c1-2-3-4-8-5-6(7(9)10)14(11,12)13/h6,8H,2-5H2,1H3,(H,9,10)(H,11,12,13).
What are the key properties of 3-(butylamino)-2-sulfopropanoic acid?
3-(butylamino)-2-sulfopropanoic acid has a molecular weight of 225.27 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-2-sulfopropanoic acid is sourced from PubChem (CID 21395629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).