3-methyl-2-propanoyliminobutanoic acid

C8H13NO3 — CID 151105762

IUPAC3-methyl-2-propanoyliminobutanoic acid
SMILESCCC(=O)/N=C(/C(=O)O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5H,4H2,1-3H3,(H,11,12)/b9-7+
InChIKeyMPBLCPBKOBOZRY-VQHVLOKHSA-N
MW171.20 g/mol
LogP1.10
Rot. Bonds3

About 3-methyl-2-propanoyliminobutanoic acid

3-methyl-2-propanoyliminobutanoic acid (PubChem CID 151105762) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-methyl-2-propanoyliminobutanoic acid.

Molecular Properties

Compound Name3-methyl-2-propanoyliminobutanoic acid
PubChem CID151105762
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-methyl-2-propanoyliminobutanoic acid
SMILESCCC(=O)/N=C(/C(=O)O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5H,4H2,1-3H3,(H,11,12)/b9-7+
InChIKeyMPBLCPBKOBOZRY-VQHVLOKHSA-N
XLogP1.10
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propanoyliminobutanoic acid?
The IUPAC name of 3-methyl-2-propanoyliminobutanoic acid (CID 151105762) is 3-methyl-2-propanoyliminobutanoic acid.
What is the SMILES notation for 3-methyl-2-propanoyliminobutanoic acid?
The canonical SMILES for 3-methyl-2-propanoyliminobutanoic acid is CCC(=O)/N=C(/C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-propanoyliminobutanoic acid?
The InChIKey is MPBLCPBKOBOZRY-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5H,4H2,1-3H3,(H,11,12)/b9-7+.
What are the key properties of 3-methyl-2-propanoyliminobutanoic acid?
3-methyl-2-propanoyliminobutanoic acid has a molecular weight of 171.20 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propanoyliminobutanoic acid is sourced from PubChem (CID 151105762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).