2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid

C11H11NO5 — CID 82291803

IUPAC2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO5/c13-10(12-5-11(14)15)4-7-1-2-8-9(3-7)17-6-16-8/h1-3H,4-6H2,(H,12,13)(H,14,15)
InChIKeyVLKYSYXSRRNWEP-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.16
Rot. Bonds4

About 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid

2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid (PubChem CID 82291803) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
PubChem CID82291803
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO5/c13-10(12-5-11(14)15)4-7-1-2-8-9(3-7)17-6-16-8/h1-3H,4-6H2,(H,12,13)(H,14,15)
InChIKeyVLKYSYXSRRNWEP-UHFFFAOYSA-N
XLogP0.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-propylpropanamide
CID 86822152
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 115271331
3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
CID 601441
2-(1,3-benzodioxol-5-yl)-N-(methylcarbamoyl)acetamide
CID 11770451
2-(1,3-benzodioxol-5-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 110767399
2-(1,3-benzodioxol-5-yl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]acetamide
CID 71449018
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid (CID 82291803) is 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid is O=C(O)CNC(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid?
The InChIKey is VLKYSYXSRRNWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c13-10(12-5-11(14)15)4-7-1-2-8-9(3-7)17-6-16-8/h1-3H,4-6H2,(H,12,13)(H,14,15).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid?
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid has a molecular weight of 237.21 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 82291803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).