4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid

C13H15NO5 — CID 167881580

IUPAC4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid
SMILESO=C(O)CC(CO)C(=O)Nc1ccc2c(c1)OCC2
InChIInChI=1S/C13H15NO5/c15-7-9(5-12(16)17)13(18)14-10-2-1-8-3-4-19-11(8)6-10/h1-2,6,9,15H,3-5,7H2,(H,14,18)(H,16,17)
InChIKeyJGKSKXKCDDHIQH-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.64
Rot. Bonds5

About 4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid

4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid (PubChem CID 167881580) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid
PubChem CID167881580
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid
SMILESO=C(O)CC(CO)C(=O)Nc1ccc2c(c1)OCC2
InChIInChI=1S/C13H15NO5/c15-7-9(5-12(16)17)13(18)14-10-2-1-8-3-4-19-11(8)6-10/h1-2,6,9,15H,3-5,7H2,(H,14,18)(H,16,17)
InChIKeyJGKSKXKCDDHIQH-UHFFFAOYSA-N
XLogP0.64
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid
CID 115164479
5-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-5-oxopentanoic acid
CID 62965231
3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid
CID 165121477
2-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 107903969
N-(2,3-dihydro-1H-inden-5-yl)-2-(hydroxymethyl)butanamide
CID 115186317
N-(2,3-dihydro-1-benzofuran-5-yl)-3-(ethylamino)-2-methylpropanamide
CID 62851670
2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid
CID 115186146
3-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylpropanamide
CID 62879061
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentanamide
CID 110837781
N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanamide
CID 110726242
1-(2,3-dihydro-1-benzofuran-6-yl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 167948744
3-amino-1-(2,3-dihydro-1-benzofuran-6-yl)butan-1-one
CID 130744389

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid (CID 167881580) is 4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid is O=C(O)CC(CO)C(=O)Nc1ccc2c(c1)OCC2.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid?
The InChIKey is JGKSKXKCDDHIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-7-9(5-12(16)17)13(18)14-10-2-1-8-3-4-19-11(8)6-10/h1-2,6,9,15H,3-5,7H2,(H,14,18)(H,16,17).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid?
4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid is sourced from PubChem (CID 167881580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).