2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid

C13H13NO7 — CID 63650376

IUPAC2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13NO7/c15-11(16)6-14(7-12(17)18)13(19)8-1-2-9-10(5-8)21-4-3-20-9/h1-2,5H,3-4,6-7H2,(H,15,16)(H,17,18)
InChIKeyDSGQPZPMLXDGKZ-UHFFFAOYSA-N
MW295.25 g/mol
LogP0.07
Rot. Bonds5

About 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid

2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid (PubChem CID 63650376) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid
PubChem CID63650376
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13NO7/c15-11(16)6-14(7-12(17)18)13(19)8-1-2-9-10(5-8)21-4-3-20-9/h1-2,5H,3-4,6-7H2,(H,15,16)(H,17,18)
InChIKeyDSGQPZPMLXDGKZ-UHFFFAOYSA-N
XLogP0.07
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802773
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
N-benzyl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028436
2-[2,3-dihydro-1-benzofuran-5-carbonyl(propyl)amino]acetic acid
CID 61013012
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N-benzyl-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028376
N-(3-aminopropyl)-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 120648747
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid (CID 63650376) is 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid?
The InChIKey is DSGQPZPMLXDGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO7/c15-11(16)6-14(7-12(17)18)13(19)8-1-2-9-10(5-8)21-4-3-20-9/h1-2,5H,3-4,6-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid?
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid has a molecular weight of 295.25 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid is sourced from PubChem (CID 63650376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).