2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid

C14H19NO5S — CID 122068972

IUPAC2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H19NO5S/c1-10(14(16)17)15(2)21(18,19)8-6-11-3-4-13-12(9-11)5-7-20-13/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
InChIKeyYLRFYOYZGYKQLK-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.90
Rot. Bonds6

About 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid (PubChem CID 122068972) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid
PubChem CID122068972
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H19NO5S/c1-10(14(16)17)15(2)21(18,19)8-6-11-3-4-13-12(9-11)5-7-20-13/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
InChIKeyYLRFYOYZGYKQLK-UHFFFAOYSA-N
XLogP0.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid
CID 122071314
(2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid
CID 122069831
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]butan-2-amine
CID 81195482
(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid
CID 122069451
(2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid
CID 122067700
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164320
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
CID 65444506
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid (CID 122068972) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid is CC(C(=O)O)N(C)S(=O)(=O)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid?
The InChIKey is YLRFYOYZGYKQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(14(16)17)15(2)21(18,19)8-6-11-3-4-13-12(9-11)5-7-20-13/h3-4,9-10H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid?
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 122068972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).