2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid

C13H17NO3 — CID 82389430

IUPAC2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid
SMILESCC1(C)Cc2ccc(CC(N)C(=O)O)cc2O1
InChIInChI=1S/C13H17NO3/c1-13(2)7-9-4-3-8(6-11(9)17-13)5-10(14)12(15)16/h3-4,6,10H,5,7,14H2,1-2H3,(H,15,16)
InChIKeyYMIDXRMFVFVSOQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.35
Rot. Bonds3

About 2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid

2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid (PubChem CID 82389430) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid
PubChem CID82389430
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid
SMILESCC1(C)Cc2ccc(CC(N)C(=O)O)cc2O1
InChIInChI=1S/C13H17NO3/c1-13(2)7-9-4-3-8(6-11(9)17-13)5-10(14)12(15)16/h3-4,6,10H,5,7,14H2,1-2H3,(H,15,16)
InChIKeyYMIDXRMFVFVSOQ-UHFFFAOYSA-N
XLogP1.35
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
1-(2,2-dimethyl-3H-1-benzofuran-6-yl)propan-2-amine
CID 117294068
3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid
CID 82392727
(2,2-dimethyl-3H-1-benzofuran-6-yl)methanamine
CID 82599528
2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid
CID 82392055
2-amino-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 83837146
[4-(2,2-dimethyl-3H-1-benzofuran-6-yl)phenyl]methanamine
CID 151427934
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one
CID 159367838
2-amino-3-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 163969810
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-(1-methyl-2,3-dihydroindol-6-yl)propanoic acid
CID 82392679

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid (CID 82389430) is 2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid is CC1(C)Cc2ccc(CC(N)C(=O)O)cc2O1.
What is the InChIKey of 2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid?
The InChIKey is YMIDXRMFVFVSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2)7-9-4-3-8(6-11(9)17-13)5-10(14)12(15)16/h3-4,6,10H,5,7,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid?
2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid is sourced from PubChem (CID 82389430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).