(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid

C18H19NO5S — CID 122069451

IUPAC(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid
SMILESO=C(O)[C@H](NS(=O)(=O)CCc1ccc2c(c1)CCO2)c1ccccc1
InChIInChI=1S/C18H19NO5S/c20-18(21)17(14-4-2-1-3-5-14)19-25(22,23)11-9-13-6-7-16-15(12-13)8-10-24-16/h1-7,12,17,19H,8-11H2,(H,20,21)/t17-/m1/s1
InChIKeyKIFZNONCWOAWOU-QGZVFWFLSA-N
MW361.42 g/mol
LogP1.91
Rot. Bonds7

About (2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid

(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid (PubChem CID 122069451) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid
PubChem CID122069451
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid
SMILESO=C(O)[C@H](NS(=O)(=O)CCc1ccc2c(c1)CCO2)c1ccccc1
InChIInChI=1S/C18H19NO5S/c20-18(21)17(14-4-2-1-3-5-14)19-25(22,23)11-9-13-6-7-16-15(12-13)8-10-24-16/h1-7,12,17,19H,8-11H2,(H,20,21)/t17-/m1/s1
InChIKeyKIFZNONCWOAWOU-QGZVFWFLSA-N
XLogP1.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid
CID 122067700
(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)ethylsulfonyl-methylamino]propanoic acid
CID 122068972
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpropane-1-sulfonamide
CID 110792439
3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-phenylpropan-1-amine
CID 104545252
5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran
CID 104544411
3-(2,3-dihydro-1-benzofuran-5-yl)-N,N-diphenylpropanamide
CID 154932181
methyl (3R)-3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-phenylpropanoate
CID 94571944
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
(2R)-2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-phenylacetamide
CID 35626827
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid (CID 122069451) is (2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid is O=C(O)[C@H](NS(=O)(=O)CCc1ccc2c(c1)CCO2)c1ccccc1.
What is the InChIKey of (2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid?
The InChIKey is KIFZNONCWOAWOU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19NO5S/c20-18(21)17(14-4-2-1-3-5-14)19-25(22,23)11-9-13-6-7-16-15(12-13)8-10-24-16/h1-7,12,17,19H,8-11H2,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid?
(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid has a molecular weight of 361.42 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid is sourced from PubChem (CID 122069451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).