2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid

C9H16N2O6 — CID 129078601

IUPAC2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid
SMILESCOC(=O)CC(NCC(N)C(=O)O)C(=O)OC
InChIInChI=1S/C9H16N2O6/c1-16-7(12)3-6(9(15)17-2)11-4-5(10)8(13)14/h5-6,11H,3-4,10H2,1-2H3,(H,13,14)
InChIKeyLTKWKLLXDVNWLY-UHFFFAOYSA-N
MW248.23 g/mol
LogP-1.91
Rot. Bonds7

About 2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid

2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid (PubChem CID 129078601) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid
PubChem CID129078601
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid
SMILESCOC(=O)CC(NCC(N)C(=O)O)C(=O)OC
InChIInChI=1S/C9H16N2O6/c1-16-7(12)3-6(9(15)17-2)11-4-5(10)8(13)14/h5-6,11H,3-4,10H2,1-2H3,(H,13,14)
InChIKeyLTKWKLLXDVNWLY-UHFFFAOYSA-N
XLogP-1.91
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
(2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
CID 129078617
(2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
CID 129078605
dimethyl (2R)-2-aminobutanedioate
CID 6994535
dimethyl 2-(butylamino)butanedioate
CID 19380122
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129078576
2-amino-3-(1-hydroxyethylamino)propanoic acid
CID 130791522
2-[[2-amino-3-[[2-amino-3-[(1-carboxy-3-methoxy-3-oxopropyl)amino]-3-oxopropyl]disulfanyl]propanoyl]amino]butanedioic acid;dihydrochloride
CID 51353155
dimethyl 2-(3-trimethoxysilylpropylamino)butanedioate
CID 19598212
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 104908451

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid?
The IUPAC name of 2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid (CID 129078601) is 2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid?
The canonical SMILES for 2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid is COC(=O)CC(NCC(N)C(=O)O)C(=O)OC.
What is the InChIKey of 2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid?
The InChIKey is LTKWKLLXDVNWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-16-7(12)3-6(9(15)17-2)11-4-5(10)8(13)14/h5-6,11H,3-4,10H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid?
2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid has a molecular weight of 248.23 g/mol, XLogP of -1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 129078601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).