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

C13H17NO4 — CID 24695376

IUPAC2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
SMILESCCOc1cc2c(cc1C(N)C(=O)O)OC(C)C2
InChIInChI=1S/C13H17NO4/c1-3-17-11-5-8-4-7(2)18-10(8)6-9(11)12(14)13(15)16/h5-7,12H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyIQXGWOUKERNDPV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.49
Rot. Bonds4

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

2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid (PubChem CID 24695376) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
PubChem CID24695376
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
SMILESCCOc1cc2c(cc1C(N)C(=O)O)OC(C)C2
InChIInChI=1S/C13H17NO4/c1-3-17-11-5-8-4-7(2)18-10(8)6-9(11)12(14)13(15)16/h5-7,12H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyIQXGWOUKERNDPV-UHFFFAOYSA-N
XLogP1.49
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanol
CID 43209051
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid
CID 63689683
ethyl 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 60788248
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid
CID 62353082
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid
CID 103574423
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
cis-(1R,2S)-2-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]cyclopropane-1-carboxylic acid
CID 51888079
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317
2-amino-2-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 83891030
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid
CID 65060345
2-(ethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 113291916
(2R)-2-amino-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylbutanamide
CID 79011910

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid?
The IUPAC name of 2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid (CID 24695376) is 2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid?
The canonical SMILES for 2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid is CCOc1cc2c(cc1C(N)C(=O)O)OC(C)C2.
What is the InChIKey of 2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid?
The InChIKey is IQXGWOUKERNDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-17-11-5-8-4-7(2)18-10(8)6-9(11)12(14)13(15)16/h5-7,12H,3-4,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid?
2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid is sourced from PubChem (CID 24695376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).