2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid

C11H11NO6 — CID 16770821

IUPAC2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO6/c13-4-7(11(15)16)12-10(14)6-1-2-8-9(3-6)18-5-17-8/h1-3,7,13H,4-5H2,(H,12,14)(H,15,16)
InChIKeyJPKKAHLXVFPZPE-UHFFFAOYSA-N
MW253.21 g/mol
LogP-0.41
Rot. Bonds4

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

2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid (PubChem CID 16770821) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
PubChem CID16770821
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO6/c13-4-7(11(15)16)12-10(14)6-1-2-8-9(3-6)18-5-17-8/h1-3,7,13H,4-5H2,(H,12,14)(H,15,16)
InChIKeyJPKKAHLXVFPZPE-UHFFFAOYSA-N
XLogP-0.41
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-0.41
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-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723560
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-4-hydroxybutanoic acid
CID 61244753
(2R)-2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-hydroxypropanoic acid
CID 80750468
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
(2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid
CID 10580401
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723590
N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4159784

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid?
The IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid (CID 16770821) is 2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid is O=C(NC(CO)C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid?
The InChIKey is JPKKAHLXVFPZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c13-4-7(11(15)16)12-10(14)6-1-2-8-9(3-6)18-5-17-8/h1-3,7,13H,4-5H2,(H,12,14)(H,15,16).
What are the key properties of 2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid?
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid has a molecular weight of 253.21 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 16770821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).