(2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid

C19H19NO6S — CID 139789577

IUPAC(2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid
SMILESCOCN([C@H](C)C(=O)O)S(=O)(=O)c1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C19H19NO6S/c1-13(19(21)22)20(12-25-2)27(23,24)16-9-7-14(8-10-16)18-11-15-5-3-4-6-17(15)26-18/h3-11,13H,12H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyJEYHLNRWKFVGAL-CYBMUJFWSA-N
MW389.43 g/mol
LogP3.17
Rot. Bonds7

About (2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid

(2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid (PubChem CID 139789577) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is (2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid
PubChem CID139789577
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name(2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid
SMILESCOCN([C@H](C)C(=O)O)S(=O)(=O)c1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C19H19NO6S/c1-13(19(21)22)20(12-25-2)27(23,24)16-9-7-14(8-10-16)18-11-15-5-3-4-6-17(15)26-18/h3-11,13H,12H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyJEYHLNRWKFVGAL-CYBMUJFWSA-N
XLogP3.17
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid
CID 68534596
2-(4-methoxyphenyl)-1-benzofuran
CID 10727834
2-[4-(4-methoxyphenyl)phenyl]-1-benzofuran
CID 141017099
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
(2S)-2-[2-(3-methoxyphenyl)ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 70830666
methyl 2-[4-[4-(1-benzofuran-2-yl)phenyl]phenoxy]-2-phenylacetate
CID 11327979
4-(1-benzofuran-2-yl)-N,N-diphenylaniline
CID 139080403
(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid
CID 59121721
1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-amine
CID 146224407
4-[4-(1-benzofuran-2-yl)phenyl]-N-[4-[4-(1-benzofuran-2-yl)phenyl]phenyl]-N-phenylaniline
CID 164744662
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 9189772
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 17492980

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid (CID 139789577) is (2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid is COCN([C@H](C)C(=O)O)S(=O)(=O)c1ccc(-c2cc3ccccc3o2)cc1.
What is the InChIKey of (2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid?
The InChIKey is JEYHLNRWKFVGAL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-13(19(21)22)20(12-25-2)27(23,24)16-9-7-14(8-10-16)18-11-15-5-3-4-6-17(15)26-18/h3-11,13H,12H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid?
(2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid has a molecular weight of 389.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(1-benzofuran-2-yl)phenyl]sulfonyl-(methoxymethyl)amino]propanoic acid is sourced from PubChem (CID 139789577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).