2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid

C10H13NO4S — CID 2787076

IUPAC2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C10H13NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyUXLDCMMGQUCRHU-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.22
Rot. Bonds6

About 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid

2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 2787076) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID2787076
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccco1)C(=O)O
InChIInChI=1S/C10H13NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyUXLDCMMGQUCRHU-UHFFFAOYSA-N
XLogP1.22
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid (CID 2787076) is 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccco1)C(=O)O.
What is the InChIKey of 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is UXLDCMMGQUCRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid?
2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 243.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2787076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).