2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid

C15H19NO4S — CID 66360409

IUPAC2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
SMILESCc1ccc2c(c1)CC(CSCCC(NC=O)C(=O)O)O2
InChIInChI=1S/C15H19NO4S/c1-10-2-3-14-11(6-10)7-12(20-14)8-21-5-4-13(15(18)19)16-9-17/h2-3,6,9,12-13H,4-5,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyBIYJBDFXMYOFPY-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.62
Rot. Bonds8

About 2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid

2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid (PubChem CID 66360409) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
PubChem CID66360409
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
SMILESCc1ccc2c(c1)CC(CSCCC(NC=O)C(=O)O)O2
InChIInChI=1S/C15H19NO4S/c1-10-2-3-14-11(6-10)7-12(20-14)8-21-5-4-13(15(18)19)16-9-17/h2-3,6,9,12-13H,4-5,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyBIYJBDFXMYOFPY-UHFFFAOYSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid (CID 66360409) is 2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid is Cc1ccc2c(c1)CC(CSCCC(NC=O)C(=O)O)O2.
What is the InChIKey of 2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is BIYJBDFXMYOFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-2-3-14-11(6-10)7-12(20-14)8-21-5-4-13(15(18)19)16-9-17/h2-3,6,9,12-13H,4-5,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid?
2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66360409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).