2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid

C14H16BrNO4S — CID 66362523

IUPAC2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCC1Cc2cc(Br)ccc2O1)C(=O)O
InChIInChI=1S/C14H16BrNO4S/c1-8(17)16-12(14(18)19)7-21-6-11-5-9-4-10(15)2-3-13(9)20-11/h2-4,11-12H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyYWRRJQNVLRDFBN-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.08
Rot. Bonds6

About 2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid

2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid (PubChem CID 66362523) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
PubChem CID66362523
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCC1Cc2cc(Br)ccc2O1)C(=O)O
InChIInChI=1S/C14H16BrNO4S/c1-8(17)16-12(14(18)19)7-21-6-11-5-9-4-10(15)2-3-13(9)20-11/h2-4,11-12H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyYWRRJQNVLRDFBN-UHFFFAOYSA-N
XLogP2.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid (CID 66362523) is 2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid is CC(=O)NC(CSCC1Cc2cc(Br)ccc2O1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is YWRRJQNVLRDFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-8(17)16-12(14(18)19)7-21-6-11-5-9-4-10(15)2-3-13(9)20-11/h2-4,11-12H,5-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 374.26 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 66362523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).