3-[acetyl(methyl)amino]-3-oxopropanoic acid

C6H9NO4 — CID 45088623

IUPAC3-[acetyl(methyl)amino]-3-oxopropanoic acid
SMILESCC(=O)N(C)C(=O)CC(=O)O
InChIInChI=1S/C6H9NO4/c1-4(8)7(2)5(9)3-6(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyORSQAUMZZOGGIM-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.53
Rot. Bonds2

About 3-[acetyl(methyl)amino]-3-oxopropanoic acid

3-[acetyl(methyl)amino]-3-oxopropanoic acid (PubChem CID 45088623) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-[acetyl(methyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[acetyl(methyl)amino]-3-oxopropanoic acid
PubChem CID45088623
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-[acetyl(methyl)amino]-3-oxopropanoic acid
SMILESCC(=O)N(C)C(=O)CC(=O)O
InChIInChI=1S/C6H9NO4/c1-4(8)7(2)5(9)3-6(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyORSQAUMZZOGGIM-UHFFFAOYSA-N
XLogP-0.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
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 3-[acetyl(methyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[acetyl(methyl)amino]-3-oxopropanoic acid (CID 45088623) is 3-[acetyl(methyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[acetyl(methyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[acetyl(methyl)amino]-3-oxopropanoic acid is CC(=O)N(C)C(=O)CC(=O)O.
What is the InChIKey of 3-[acetyl(methyl)amino]-3-oxopropanoic acid?
The InChIKey is ORSQAUMZZOGGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-4(8)7(2)5(9)3-6(10)11/h3H2,1-2H3,(H,10,11).
What are the key properties of 3-[acetyl(methyl)amino]-3-oxopropanoic acid?
3-[acetyl(methyl)amino]-3-oxopropanoic acid has a molecular weight of 159.14 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(methyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 45088623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).