(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid

C13H15NO6 — CID 107821866

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO6/c15-4-3-9(13(17)18)14-12(16)8-1-2-10-11(7-8)20-6-5-19-10/h1-2,7,9,15H,3-6H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyCOZKQSWZTLCSRE-VIFPVBQESA-N
MW281.26 g/mol
LogP0.02
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid

(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid (PubChem CID 107821866) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
PubChem CID107821866
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO6/c15-4-3-9(13(17)18)14-12(16)8-1-2-10-11(7-8)20-6-5-19-10/h1-2,7,9,15H,3-6H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyCOZKQSWZTLCSRE-VIFPVBQESA-N
XLogP0.02
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-4-hydroxybutanoic acid
CID 61244753
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
(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
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid
CID 61244380
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid (CID 107821866) is (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid?
The InChIKey is COZKQSWZTLCSRE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO6/c15-4-3-9(13(17)18)14-12(16)8-1-2-10-11(7-8)20-6-5-19-10/h1-2,7,9,15H,3-6H2,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid has a molecular weight of 281.26 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 107821866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).