4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid

C14H19NO3 — CID 65297326

IUPAC4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(N)c1ccc2c(c1)COC2)C(=O)O
InChIInChI=1S/C14H19NO3/c1-14(2,13(16)17)6-12(15)9-3-4-10-7-18-8-11(10)5-9/h3-5,12H,6-8,15H2,1-2H3,(H,16,17)
InChIKeyMPGUMARHBRQWRB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.22
Rot. Bonds4

About 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid

4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid (PubChem CID 65297326) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid
PubChem CID65297326
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(N)c1ccc2c(c1)COC2)C(=O)O
InChIInChI=1S/C14H19NO3/c1-14(2,13(16)17)6-12(15)9-3-4-10-7-18-8-11(10)5-9/h3-5,12H,6-8,15H2,1-2H3,(H,16,17)
InChIKeyMPGUMARHBRQWRB-UHFFFAOYSA-N
XLogP2.22
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Pom-phenylalanine
CID 138402939
4-Amino-4-[3-fluoro-4-(methoxymethyl)phenyl]butanoic acid
CID 84059192
4-Amino-4-[2-fluoro-3-(methoxymethyl)phenyl]butanoic acid
CID 117354913
4-Amino-4-[2-fluoro-4-(methoxymethyl)phenyl]butanoic acid
CID 117354914
4-Amino-4-[4-fluoro-2-(methoxymethyl)phenyl]butanoic acid
CID 117354915
4-Amino-4-[4-fluoro-3-(methoxymethyl)phenyl]butanoic acid
CID 117354916
4-Amino-4-[2-fluoro-5-(methoxymethyl)phenyl]butanoic acid
CID 117354917
4-Amino-4-[2,3-difluoro-5-(methoxymethyl)phenyl]butanoic acid
CID 117401228
4-Amino-4-[2,4-difluoro-3-(methoxymethyl)phenyl]butanoic acid
CID 117401229
4-Amino-4-[2,3-difluoro-4-(methoxymethyl)phenyl]butanoic acid
CID 117401230
4-Amino-4-[2,6-difluoro-3-(methoxymethyl)phenyl]butanoic acid
CID 117401233
5-[(1R)-1-aminoethyl]-3H-2-benzofuran-1-one
CID 55274481

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid (CID 65297326) is 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid is CC(C)(CC(N)c1ccc2c(c1)COC2)C(=O)O.
What is the InChIKey of 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid?
The InChIKey is MPGUMARHBRQWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,13(16)17)6-12(15)9-3-4-10-7-18-8-11(10)5-9/h3-5,12H,6-8,15H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid?
4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65297326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).