2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid

C8H15NO3 — CID 83529617

IUPAC2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid
SMILESCC(C)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-5(2)4-9-7(10)6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyQLFWREJPFCSIPO-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.48
Rot. Bonds4

About 2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid

2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid (PubChem CID 83529617) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid
PubChem CID83529617
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid
SMILESCC(C)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-5(2)4-9-7(10)6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyQLFWREJPFCSIPO-UHFFFAOYSA-N
XLogP0.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid (CID 83529617) is 2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid is CC(C)CNC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid?
The InChIKey is QLFWREJPFCSIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5(2)4-9-7(10)6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid?
2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylpropylamino)-3-oxopropanoic acid is sourced from PubChem (CID 83529617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).