3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid

C15H18N2O4 — CID 122002286

IUPAC3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCc1coc2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-10(14(18)19)8-17(2)15(20)16-7-11-9-21-13-6-4-3-5-12(11)13/h3-6,9-10H,7-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeySDBICCHMTDEUTB-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.29
Rot. Bonds5

About 3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid

3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 122002286) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
PubChem CID122002286
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCc1coc2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-10(14(18)19)8-17(2)15(20)16-7-11-9-21-13-6-4-3-5-12(11)13/h3-6,9-10H,7-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeySDBICCHMTDEUTB-UHFFFAOYSA-N
XLogP2.29
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
CID 115165103
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003996
2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid
CID 115185994
3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003490
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
2-(1-benzofuran-3-yl)-N-methyl-N-phenylacetamide
CID 110856943
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250348
2-methyl-3-[methyl-[2-(2-methylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 79757557

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid (CID 122002286) is 3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCc1coc2ccccc12)C(=O)O.
What is the InChIKey of 3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is SDBICCHMTDEUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(14(18)19)8-17(2)15(20)16-7-11-9-21-13-6-4-3-5-12(11)13/h3-6,9-10H,7-8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 122002286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).