2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C11H15NO4S — CID 3116863

IUPAC2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccoc1C)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-7-8(3-5-16-7)10(13)12-9(11(14)15)4-6-17-2/h3,5,9H,4,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyIADBFWQERATVIC-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.52
Rot. Bonds6

About 2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 3116863) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID3116863
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccoc1C)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-7-8(3-5-16-7)10(13)12-9(11(14)15)4-6-17-2/h3,5,9H,4,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyIADBFWQERATVIC-UHFFFAOYSA-N
XLogP1.52
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 3116863) is 2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccoc1C)C(=O)O.
What is the InChIKey of 2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IADBFWQERATVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7-8(3-5-16-7)10(13)12-9(11(14)15)4-6-17-2/h3,5,9H,4,6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3116863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).