2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid

C11H13NO4 — CID 83891030

IUPAC2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
SMILESCC1Cc2cc(C(N)C(=O)O)c(O)cc2O1
InChIInChI=1S/C11H13NO4/c1-5-2-6-3-7(10(12)11(14)15)8(13)4-9(6)16-5/h3-5,10,13H,2,12H2,1H3,(H,14,15)
InChIKeyDJFDSAFSORXNLH-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.80
Rot. Bonds2

About 2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid

2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid (PubChem CID 83891030) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
PubChem CID83891030
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
SMILESCC1Cc2cc(C(N)C(=O)O)c(O)cc2O1
InChIInChI=1S/C11H13NO4/c1-5-2-6-3-7(10(12)11(14)15)8(13)4-9(6)16-5/h3-5,10,13H,2,12H2,1H3,(H,14,15)
InChIKeyDJFDSAFSORXNLH-UHFFFAOYSA-N
XLogP0.80
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 24695376
1-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83877984
4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 83897017
6-methyl-2-propan-2-yl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran
CID 70811025
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid
CID 65060345
2-(5-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetaldehyde
CID 83877987
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 113291917
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
2-(ethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 113291916
(2R)-2-amino-2-methyl-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
CID 124930456
2-methyl-2,3-dihydro-1-benzofuran-6-ol
CID 21485134

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid?
The IUPAC name of 2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid (CID 83891030) is 2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid?
The canonical SMILES for 2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid is CC1Cc2cc(C(N)C(=O)O)c(O)cc2O1.
What is the InChIKey of 2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid?
The InChIKey is DJFDSAFSORXNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-5-2-6-3-7(10(12)11(14)15)8(13)4-9(6)16-5/h3-5,10,13H,2,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid?
2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid has a molecular weight of 223.23 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid is sourced from PubChem (CID 83891030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).