2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid

C8H13NO3 — CID 22053966

IUPAC2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid
SMILESC=C(CC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(2)9-7(10)4-6(3)8(11)12/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyDIMBEFVMHIVHEH-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.54
Rot. Bonds4

About 2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid

2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid (PubChem CID 22053966) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid
PubChem CID22053966
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid
SMILESC=C(CC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(2)9-7(10)4-6(3)8(11)12/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyDIMBEFVMHIVHEH-UHFFFAOYSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid?
The IUPAC name of 2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid (CID 22053966) is 2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid is C=C(CC(=O)NC(C)C)C(=O)O.
What is the InChIKey of 2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid?
The InChIKey is DIMBEFVMHIVHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)9-7(10)4-6(3)8(11)12/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid?
2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 22053966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).