5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid

C13H14N2O6 — CID 43175930

IUPAC5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H14N2O6/c14-11(16)4-2-8(13(18)19)15-12(17)7-1-3-9-10(5-7)21-6-20-9/h1,3,5,8H,2,4,6H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyVDQVXJMRHPLLPI-UHFFFAOYSA-N
MW294.26 g/mol
LogP-0.14
Rot. Bonds6

About 5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid

5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid (PubChem CID 43175930) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
PubChem CID43175930
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H14N2O6/c14-11(16)4-2-8(13(18)19)15-12(17)7-1-3-9-10(5-7)21-6-20-9/h1,3,5,8H,2,4,6H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyVDQVXJMRHPLLPI-UHFFFAOYSA-N
XLogP-0.14
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
5-amino-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-5-oxopentanoic acid
CID 43358654
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-4-hydroxybutanoic acid
CID 61244753
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
5-amino-2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-5-oxopentanoic acid
CID 108793250

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid (CID 43175930) is 5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid is NC(=O)CCC(NC(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid?
The InChIKey is VDQVXJMRHPLLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c14-11(16)4-2-8(13(18)19)15-12(17)7-1-3-9-10(5-7)21-6-20-9/h1,3,5,8H,2,4,6H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid?
5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid has a molecular weight of 294.26 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 43175930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).