4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid

C9H12N2O6 — CID 43211167

IUPAC4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C9H12N2O6/c10-7(12)3-5(9(14)15)11-8(13)6-4-16-1-2-17-6/h4-5H,1-3H2,(H2,10,12)(H,11,13)(H,14,15)
InChIKeyQEGKIPKLLXNLEP-UHFFFAOYSA-N
MW244.20 g/mol
LogP-1.68
Rot. Bonds5

About 4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid

4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid (PubChem CID 43211167) has the molecular formula C9H12N2O6 and a molecular weight of 244.20 g/mol. Its IUPAC name is 4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid
PubChem CID43211167
Molecular FormulaC9H12N2O6
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C9H12N2O6/c10-7(12)3-5(9(14)15)11-8(13)6-4-16-1-2-17-6/h4-5H,1-3H2,(H2,10,12)(H,11,13)(H,14,15)
InChIKeyQEGKIPKLLXNLEP-UHFFFAOYSA-N
XLogP-1.68
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)acetic acid
CID 28789456
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
4-amino-2-(1,2-oxazole-5-carbonylamino)-4-oxobutanoic acid
CID 43209858
N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 13088123
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
(2R)-4-amino-2-[(5-bromofuran-2-carbonyl)amino]-4-oxobutanoic acid
CID 30118248
(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
CID 110834843
(2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid
CID 110835000
4-amino-2-[(5-methylfuran-2-carbonyl)amino]-4-oxobutanoic acid
CID 43183438
(2R)-4-amino-2-[(5-methylfuran-2-carbonyl)amino]-4-oxobutanoic acid
CID 28778450

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid (CID 43211167) is 4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid is NC(=O)CC(NC(=O)C1=COCCO1)C(=O)O.
What is the InChIKey of 4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid?
The InChIKey is QEGKIPKLLXNLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O6/c10-7(12)3-5(9(14)15)11-8(13)6-4-16-1-2-17-6/h4-5H,1-3H2,(H2,10,12)(H,11,13)(H,14,15).
What are the key properties of 4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid?
4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid has a molecular weight of 244.20 g/mol, XLogP of -1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 43211167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).