2,3-diiodo-4-(methylamino)-4-oxobutanoic acid

C5H7I2NO3 — CID 134572222

IUPAC2,3-diiodo-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C(I)C(I)C(=O)O
InChIInChI=1S/C5H7I2NO3/c1-8-4(9)2(6)3(7)5(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKeyOPJGWQMFIGKLSZ-UHFFFAOYSA-N
MW382.92 g/mol
LogP0.42
Rot. Bonds3

About 2,3-diiodo-4-(methylamino)-4-oxobutanoic acid

2,3-diiodo-4-(methylamino)-4-oxobutanoic acid (PubChem CID 134572222) has the molecular formula C5H7I2NO3 and a molecular weight of 382.92 g/mol. Its IUPAC name is 2,3-diiodo-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-diiodo-4-(methylamino)-4-oxobutanoic acid
PubChem CID134572222
Molecular FormulaC5H7I2NO3
Molecular Weight382.92 g/mol
Exact Mass382.85
IUPAC Name2,3-diiodo-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C(I)C(I)C(=O)O
InChIInChI=1S/C5H7I2NO3/c1-8-4(9)2(6)3(7)5(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKeyOPJGWQMFIGKLSZ-UHFFFAOYSA-N
XLogP0.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-4-(methylamino)-4-oxobutanoic acid
CID 59089626
2-(methylcarbamoyl)butanedioic acid
CID 163667054
2,3-dihydroxy-N,N'-dimethylbutanediamide
CID 5168238
3-chloro-2-iodobutanoic acid
CID 131861443
acetic acid;2-amino-N-methylpropanamide
CID 71335706
(2R)-2-chloro-N-methylpropanamide
CID 7130812
(2R,4R)-2,3,4-trihydroxy-N,N'-dimethylpentanediamide
CID 102499782
(3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid
CID 144619182
3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid
CID 134572230
2-methyl-3-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 106916265
2-chloro-2-(3,5-dichlorophenyl)-N-methylacetamide
CID 62225121
N',2-dimethylpropanediamide
CID 19785845

Frequently Asked Questions

What is the IUPAC name of 2,3-diiodo-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 2,3-diiodo-4-(methylamino)-4-oxobutanoic acid (CID 134572222) is 2,3-diiodo-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-diiodo-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 2,3-diiodo-4-(methylamino)-4-oxobutanoic acid is CNC(=O)C(I)C(I)C(=O)O.
What is the InChIKey of 2,3-diiodo-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is OPJGWQMFIGKLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7I2NO3/c1-8-4(9)2(6)3(7)5(10)11/h2-3H,1H3,(H,8,9)(H,10,11).
What are the key properties of 2,3-diiodo-4-(methylamino)-4-oxobutanoic acid?
2,3-diiodo-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 382.92 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diiodo-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 134572222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).