3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid

C13H16N2O4 — CID 115181283

IUPAC3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)C(N)CC(=O)O)c1ccc2c(c1)CCO2
InChIInChI=1S/C13H16N2O4/c1-15(13(18)10(14)7-12(16)17)9-2-3-11-8(6-9)4-5-19-11/h2-3,6,10H,4-5,7,14H2,1H3,(H,16,17)
InChIKeyHGUDIGHAPGBUAM-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.39
Rot. Bonds4

About 3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid

3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid (PubChem CID 115181283) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid
PubChem CID115181283
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)C(N)CC(=O)O)c1ccc2c(c1)CCO2
InChIInChI=1S/C13H16N2O4/c1-15(13(18)10(14)7-12(16)17)9-2-3-11-8(6-9)4-5-19-11/h2-3,6,10H,4-5,7,14H2,1H3,(H,16,17)
InChIKeyHGUDIGHAPGBUAM-UHFFFAOYSA-N
XLogP0.39
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylcarbamoyl chloride
CID 115194555
3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea
CID 115192561
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-oxopropanamide
CID 115175533
3-amino-N-(3,4-dihydro-2H-chromen-6-yl)-N,2-dimethylpropanamide
CID 115153584
3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid
CID 115181281
3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid
CID 115181260
4-amino-N-(3,4-dihydro-2H-chromen-6-yl)-N,2-dimethylbutanamide
CID 115155987
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylhydroxylamine
CID 145016330
3-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylcyclobutane-1-carboxamide
CID 115161446
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
3-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylbenzamide
CID 115160758
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid (CID 115181283) is 3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid is CN(C(=O)C(N)CC(=O)O)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is HGUDIGHAPGBUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-15(13(18)10(14)7-12(16)17)9-2-3-11-8(6-9)4-5-19-11/h2-3,6,10H,4-5,7,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid?
3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115181283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).