4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid

C14H17NO4S — CID 66365913

IUPAC4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid
SMILESO=CNC(CCSCC1Cc2ccccc2O1)C(=O)O
InChIInChI=1S/C14H17NO4S/c16-9-15-12(14(17)18)5-6-20-8-11-7-10-3-1-2-4-13(10)19-11/h1-4,9,11-12H,5-8H2,(H,15,16)(H,17,18)
InChIKeyWYGGIHQXCONJQU-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.31
Rot. Bonds8

About 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid

4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid (PubChem CID 66365913) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid
PubChem CID66365913
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid
SMILESO=CNC(CCSCC1Cc2ccccc2O1)C(=O)O
InChIInChI=1S/C14H17NO4S/c16-9-15-12(14(17)18)5-6-20-8-11-7-10-3-1-2-4-13(10)19-11/h1-4,9,11-12H,5-8H2,(H,15,16)(H,17,18)
InChIKeyWYGGIHQXCONJQU-UHFFFAOYSA-N
XLogP1.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
CID 66360409
methyl 2-amino-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoate
CID 66365914
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107827468
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrrole-2-carboxylic acid
CID 62234275
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid
CID 66348378
2-(methylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 12872573
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidine-3-carboxylic acid
CID 66364000
2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362714
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanoic acid
CID 66365369
(2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 167825475
2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362523
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid (CID 66365913) is 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid is O=CNC(CCSCC1Cc2ccccc2O1)C(=O)O.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid?
The InChIKey is WYGGIHQXCONJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-9-15-12(14(17)18)5-6-20-8-11-7-10-3-1-2-4-13(10)19-11/h1-4,9,11-12H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid?
4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid is sourced from PubChem (CID 66365913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).