3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid

C19H20N2O4 — CID 120524389

IUPAC3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1cncc(-c2ccc3c(c2)CCO3)c1)C(=O)O
InChIInChI=1S/C19H20N2O4/c1-12(19(23)24)11-21(2)18(22)16-8-15(9-20-10-16)13-3-4-17-14(7-13)5-6-25-17/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,23,24)
InChIKeyKHQPKRGNYKPSHF-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.48
Rot. Bonds5

About 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid

3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 120524389) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID120524389
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1cncc(-c2ccc3c(c2)CCO3)c1)C(=O)O
InChIInChI=1S/C19H20N2O4/c1-12(19(23)24)11-21(2)18(22)16-8-15(9-20-10-16)13-3-4-17-14(7-13)5-6-25-17/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,23,24)
InChIKeyKHQPKRGNYKPSHF-UHFFFAOYSA-N
XLogP2.48
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylic acid
CID 54974551
2-[cyclopropyl-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]amino]propanoic acid
CID 120519337
3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-ethylamino]propanoic acid
CID 120516834
5-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]amino]pentanoic acid
CID 120525366
3-[(5-fluoropyridine-3-carbonyl)-methylamino]-2-methylpropanoic acid
CID 104785540
N-(2-aminopropyl)-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 63755933
(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 129410093
1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122112738
2-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]morpholin-2-yl]acetic acid
CID 120527794
5-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-(hydroxymethyl)cyclohexyl]pyridine-3-carboxamide
CID 167883086
1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]piperidine-2-carboxylic acid
CID 120514994
(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid
CID 172529875

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid (CID 120524389) is 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1cncc(-c2ccc3c(c2)CCO3)c1)C(=O)O.
What is the InChIKey of 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is KHQPKRGNYKPSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12(19(23)24)11-21(2)18(22)16-8-15(9-20-10-16)13-3-4-17-14(7-13)5-6-25-17/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,23,24).
What are the key properties of 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid?
3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 120524389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).