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

C14H17NO5 — CID 41302849

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-2-3-10(14(17)18)15-13(16)9-4-5-11-12(8-9)20-7-6-19-11/h4-5,8,10H,2-3,6-7H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyQACGTKFKZTZLTM-JTQLQIEISA-N
MW279.29 g/mol
LogP1.44
Rot. Bonds5

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

(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid (PubChem CID 41302849) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
PubChem CID41302849
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-2-3-10(14(17)18)15-13(16)9-4-5-11-12(8-9)20-7-6-19-11/h4-5,8,10H,2-3,6-7H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyQACGTKFKZTZLTM-JTQLQIEISA-N
XLogP1.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
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
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-4-hydroxybutanoic acid
CID 61244753
(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
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid (CID 41302849) is (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid is CCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid?
The InChIKey is QACGTKFKZTZLTM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-3-10(14(17)18)15-13(16)9-4-5-11-12(8-9)20-7-6-19-11/h4-5,8,10H,2-3,6-7H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid is sourced from PubChem (CID 41302849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).