2-[butanoyl(methyl)amino]-3-sulfopropanoic acid

C8H15NO6S — CID 21395641

IUPAC2-[butanoyl(methyl)amino]-3-sulfopropanoic acid
SMILESCCCC(=O)N(C)C(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H15NO6S/c1-3-4-7(10)9(2)6(8(11)12)5-16(13,14)15/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyOLSLSMLHNQHRNW-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.41
Rot. Bonds6

About 2-[butanoyl(methyl)amino]-3-sulfopropanoic acid

2-[butanoyl(methyl)amino]-3-sulfopropanoic acid (PubChem CID 21395641) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-[butanoyl(methyl)amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[butanoyl(methyl)amino]-3-sulfopropanoic acid
PubChem CID21395641
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name2-[butanoyl(methyl)amino]-3-sulfopropanoic acid
SMILESCCCC(=O)N(C)C(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H15NO6S/c1-3-4-7(10)9(2)6(8(11)12)5-16(13,14)15/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyOLSLSMLHNQHRNW-UHFFFAOYSA-N
XLogP-0.41
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.41
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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Frequently Asked Questions

What is the IUPAC name of 2-[butanoyl(methyl)amino]-3-sulfopropanoic acid?
The IUPAC name of 2-[butanoyl(methyl)amino]-3-sulfopropanoic acid (CID 21395641) is 2-[butanoyl(methyl)amino]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[butanoyl(methyl)amino]-3-sulfopropanoic acid?
The canonical SMILES for 2-[butanoyl(methyl)amino]-3-sulfopropanoic acid is CCCC(=O)N(C)C(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[butanoyl(methyl)amino]-3-sulfopropanoic acid?
The InChIKey is OLSLSMLHNQHRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-3-4-7(10)9(2)6(8(11)12)5-16(13,14)15/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14,15).
What are the key properties of 2-[butanoyl(methyl)amino]-3-sulfopropanoic acid?
2-[butanoyl(methyl)amino]-3-sulfopropanoic acid has a molecular weight of 253.28 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butanoyl(methyl)amino]-3-sulfopropanoic acid is sourced from PubChem (CID 21395641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).