2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid

C13H14N2O6 — CID 120513618

IUPAC2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O6/c1-15(6-12(17)18)11(16)5-14-13(19)8-2-3-9-10(4-8)21-7-20-9/h2-4H,5-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyDNGSHDPGTLYGDE-UHFFFAOYSA-N
MW294.26 g/mol
LogP-0.31
Rot. Bonds5

About 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid

2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid (PubChem CID 120513618) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
PubChem CID120513618
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O6/c1-15(6-12(17)18)11(16)5-14-13(19)8-2-3-9-10(4-8)21-7-20-9/h2-4H,5-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyDNGSHDPGTLYGDE-UHFFFAOYSA-N
XLogP-0.31
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17486763
N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9493821
N-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7535764
N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55557440
N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9119855
N-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27827538
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18267073
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid (CID 120513618) is 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid?
The InChIKey is DNGSHDPGTLYGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-15(6-12(17)18)11(16)5-14-13(19)8-2-3-9-10(4-8)21-7-20-9/h2-4H,5-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid?
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid has a molecular weight of 294.26 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid is sourced from PubChem (CID 120513618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).