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

C15H19NO4S — CID 79218939

IUPAC2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid
SMILESCC(=O)NC(CCSCC1COc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10(17)16-13(15(18)19)6-7-21-9-11-8-20-14-5-3-2-4-12(11)14/h2-5,11,13H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyMKUUMZIQMSFVDQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.88
Rot. Bonds7

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

2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid (PubChem CID 79218939) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid
PubChem CID79218939
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid
SMILESCC(=O)NC(CCSCC1COc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10(17)16-13(15(18)19)6-7-21-9-11-8-20-14-5-3-2-4-12(11)14/h2-5,11,13H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyMKUUMZIQMSFVDQ-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid
CID 107774315
2-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoylamino)pentanoic acid
CID 79218626
4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid
CID 81008371
2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid
CID 65458752
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoic acid
CID 83194430
1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)propan-2-amine
CID 79229949
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid
CID 107774776
methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate
CID 79226651
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43241896
N-(4-acetamidophenyl)-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 110753843
2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid
CID 79229941

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid (CID 79218939) is 2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid is CC(=O)NC(CCSCC1COc2ccccc21)C(=O)O.
What is the InChIKey of 2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid?
The InChIKey is MKUUMZIQMSFVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10(17)16-13(15(18)19)6-7-21-9-11-8-20-14-5-3-2-4-12(11)14/h2-5,11,13H,6-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid?
2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 79218939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).