2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C19H21NO6 — CID 170016646

IUPAC2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOCOc1ccc(N)cc1COc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C19H21NO6/c1-23-11-26-17-5-2-14(20)6-13(17)10-24-15-3-4-16-12(7-19(21)22)9-25-18(16)8-15/h2-6,8,12H,7,9-11,20H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyPNLZWURNELCZNG-GFCCVEGCSA-N
MW359.38 g/mol
LogP2.78
Rot. Bonds8

About 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 170016646) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID170016646
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOCOc1ccc(N)cc1COc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C19H21NO6/c1-23-11-26-17-5-2-14(20)6-13(17)10-24-15-3-4-16-12(7-19(21)22)9-25-18(16)8-15/h2-6,8,12H,7,9-11,20H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyPNLZWURNELCZNG-GFCCVEGCSA-N
XLogP2.78
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 125300617
2-[(3S)-6-[(6-amino-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 169306834
2-[6-[(2-hydroxy-4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123398259
2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 169306887
2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 170016620
2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377350
2-[6-[[3-(1-methoxy-2,2-dimethylpropyl)-2-propylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123865365
2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656906
2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656814
2-[6-[[6-(propan-2-ylsulfinylamino)-1,3-benzodioxol-4-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 170016679
2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127029853
2-[(3S)-5-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129361652

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 170016646) is 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COCOc1ccc(N)cc1COc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is PNLZWURNELCZNG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21NO6/c1-23-11-26-17-5-2-14(20)6-13(17)10-24-15-3-4-16-12(7-19(21)22)9-25-18(16)8-15/h2-6,8,12H,7,9-11,20H2,1H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 359.38 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[5-amino-2-(methoxymethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 170016646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).