3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid

C14H16N2O4 — CID 122018707

IUPAC3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1cc2ccccc2o1)C(=O)NCCC(=O)O
InChIInChI=1S/C14H16N2O4/c1-16(14(19)15-7-6-13(17)18)9-11-8-10-4-2-3-5-12(10)20-11/h2-5,8H,6-7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyBMKVSPXIYDMQDQ-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.05
Rot. Bonds5

About 3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid

3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid (PubChem CID 122018707) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid
PubChem CID122018707
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1cc2ccccc2o1)C(=O)NCCC(=O)O
InChIInChI=1S/C14H16N2O4/c1-16(14(19)15-7-6-13(17)18)9-11-8-10-4-2-3-5-12(10)20-11/h2-5,8H,6-7,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyBMKVSPXIYDMQDQ-UHFFFAOYSA-N
XLogP2.05
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzofuran-2-ylmethyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methylurea
CID 71982720
3-[1-benzofuran-2-ylmethyl(ethyl)amino]propanoic acid
CID 65062614
1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 71865739
N-(1-benzofuran-2-ylmethyl)-N,2-dimethylpropanamide
CID 110732890
2-[1-benzofuran-2-ylmethyl(methyl)amino]acetic acid;hydrochloride
CID 119032828
N-(1-benzofuran-2-ylmethyl)-3-(carbamoylamino)-N-phenylpropanamide
CID 42793623
N-(1-benzofuran-2-ylmethyl)-2-fluoro-N-methylbenzamide
CID 110732902
1-(1-benzofuran-2-ylmethyl)-1-methyl-3-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]urea
CID 146103401
1-(1-benzofuran-2-ylmethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-methylurea
CID 71865742
1-(1-benzofuran-2-ylmethyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylurea
CID 71982725
N-(1-benzofuran-2-ylmethyl)-N,3-dimethylbutanamide
CID 110732893
N-(1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 110745356

Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid (CID 122018707) is 3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid is CN(Cc1cc2ccccc2o1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid?
The InChIKey is BMKVSPXIYDMQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-16(14(19)15-7-6-13(17)18)9-11-8-10-4-2-3-5-12(10)20-11/h2-5,8H,6-7,9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid?
3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122018707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).