2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid

C14H15NO4S — CID 24709322

IUPAC2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C14H15NO4S/c1-20-7-6-10(14(17)18)15-13(16)12-8-9-4-2-3-5-11(9)19-12/h2-5,8,10H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyXAGVSTMCXVQXBC-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.37
Rot. Bonds6

About 2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid

2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 24709322) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID24709322
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C14H15NO4S/c1-20-7-6-10(14(17)18)15-13(16)12-8-9-4-2-3-5-11(9)19-12/h2-5,8,10H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyXAGVSTMCXVQXBC-UHFFFAOYSA-N
XLogP2.37
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate
CID 43405796
N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide
CID 78811549
(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91639240
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
N-(1-hydroxy-4-methylpentan-3-yl)-1-benzofuran-2-carboxamide
CID 103751093
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 110210068
N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide
CID 141117128
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
N-(4-aminopentan-2-yl)-1-benzofuran-2-carboxamide
CID 113376830

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid (CID 24709322) is 2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc2ccccc2o1)C(=O)O.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is XAGVSTMCXVQXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-20-7-6-10(14(17)18)15-13(16)12-8-9-4-2-3-5-11(9)19-12/h2-5,8,10H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid?
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 24709322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).