2-(methylamino)-3-oxobutanoic acid

C5H9NO3 — CID 22121739

IUPAC2-(methylamino)-3-oxobutanoic acid
SMILESCNC(C(C)=O)C(=O)O
InChIInChI=1S/C5H9NO3/c1-3(7)4(6-2)5(8)9/h4,6H,1-2H3,(H,8,9)
InChIKeyCMHJKGDUDQZWBN-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.75
Rot. Bonds3

About 2-(methylamino)-3-oxobutanoic acid

2-(methylamino)-3-oxobutanoic acid (PubChem CID 22121739) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 2-(methylamino)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-oxobutanoic acid
PubChem CID22121739
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name2-(methylamino)-3-oxobutanoic acid
SMILESCNC(C(C)=O)C(=O)O
InChIInChI=1S/C5H9NO3/c1-3(7)4(6-2)5(8)9/h4,6H,1-2H3,(H,8,9)
InChIKeyCMHJKGDUDQZWBN-UHFFFAOYSA-N
XLogP-0.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-oxobutanoic acid?
The IUPAC name of 2-(methylamino)-3-oxobutanoic acid (CID 22121739) is 2-(methylamino)-3-oxobutanoic acid.
What is the SMILES notation for 2-(methylamino)-3-oxobutanoic acid?
The canonical SMILES for 2-(methylamino)-3-oxobutanoic acid is CNC(C(C)=O)C(=O)O.
What is the InChIKey of 2-(methylamino)-3-oxobutanoic acid?
The InChIKey is CMHJKGDUDQZWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-3(7)4(6-2)5(8)9/h4,6H,1-2H3,(H,8,9).
What are the key properties of 2-(methylamino)-3-oxobutanoic acid?
2-(methylamino)-3-oxobutanoic acid has a molecular weight of 131.13 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-oxobutanoic acid is sourced from PubChem (CID 22121739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).