4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid

C17H30N6O9 — CID 162061316

IUPAC4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid
SMILESCN1CC(C(=O)O)CNC1=O.CNCC(CC(N)=O)C(=O)O.O=C1NCC(C(=O)O)CN1
InChIInChI=1S/C6H10N2O3.C6H12N2O3.C5H8N2O3/c1-8-3-4(5(9)10)2-7-6(8)11;1-8-3-4(6(10)11)2-5(7)9;8-4(9)3-1-6-5(10)7-2-3/h4H,2-3H2,1H3,(H,7,11)(H,9,10);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);3H,1-2H2,(H,8,9)(H2,6,7,10)
InChIKeyYZWNXBOCWDDYNZ-UHFFFAOYSA-N
MW462.46 g/mol
LogP-2.88
Rot. Bonds7

About 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid

4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid (PubChem CID 162061316) has the molecular formula C17H30N6O9 and a molecular weight of 462.46 g/mol. Its IUPAC name is 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid
PubChem CID162061316
Molecular FormulaC17H30N6O9
Molecular Weight462.46 g/mol
Exact Mass462.21
IUPAC Name4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid
SMILESCN1CC(C(=O)O)CNC1=O.CNCC(CC(N)=O)C(=O)O.O=C1NCC(C(=O)O)CN1
InChIInChI=1S/C6H10N2O3.C6H12N2O3.C5H8N2O3/c1-8-3-4(5(9)10)2-7-6(8)11;1-8-3-4(6(10)11)2-5(7)9;8-4(9)3-1-6-5(10)7-2-3/h4H,2-3H2,1H3,(H,7,11)(H,9,10);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);3H,1-2H2,(H,8,9)(H2,6,7,10)
InChIKeyYZWNXBOCWDDYNZ-UHFFFAOYSA-N
XLogP-2.88
TPSA240.49 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 5-2.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid (CID 162061316) is 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid is CN1CC(C(=O)O)CNC1=O.CNCC(CC(N)=O)C(=O)O.O=C1NCC(C(=O)O)CN1.
What is the InChIKey of 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is YZWNXBOCWDDYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3.C6H12N2O3.C5H8N2O3/c1-8-3-4(5(9)10)2-7-6(8)11;1-8-3-4(6(10)11)2-5(7)9;8-4(9)3-1-6-5(10)7-2-3/h4H,2-3H2,1H3,(H,7,11)(H,9,10);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);3H,1-2H2,(H,8,9)(H2,6,7,10).
What are the key properties of 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid?
4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 462.46 g/mol, XLogP of -2.88, 7 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(methylaminomethyl)-4-oxobutanoic acid;1-methyl-2-oxo-1,3-diazinane-5-carboxylic acid;2-oxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 162061316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).