4-acetamido-2-methylidenebutanoic acid

C7H11NO3 — CID 57084858

IUPAC4-acetamido-2-methylidenebutanoic acid
SMILESC=C(CCNC(C)=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-5(7(10)11)3-4-8-6(2)9/h1,3-4H2,2H3,(H,8,9)(H,10,11)
InChIKeyXRQMFBNHQQXDQL-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.15
Rot. Bonds4

About 4-acetamido-2-methylidenebutanoic acid

4-acetamido-2-methylidenebutanoic acid (PubChem CID 57084858) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-acetamido-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-acetamido-2-methylidenebutanoic acid
PubChem CID57084858
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name4-acetamido-2-methylidenebutanoic acid
SMILESC=C(CCNC(C)=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-5(7(10)11)3-4-8-6(2)9/h1,3-4H2,2H3,(H,8,9)(H,10,11)
InChIKeyXRQMFBNHQQXDQL-UHFFFAOYSA-N
XLogP0.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.15
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 4-acetamido-2-methylidenebutanoic acid?
The IUPAC name of 4-acetamido-2-methylidenebutanoic acid (CID 57084858) is 4-acetamido-2-methylidenebutanoic acid.
What is the SMILES notation for 4-acetamido-2-methylidenebutanoic acid?
The canonical SMILES for 4-acetamido-2-methylidenebutanoic acid is C=C(CCNC(C)=O)C(=O)O.
What is the InChIKey of 4-acetamido-2-methylidenebutanoic acid?
The InChIKey is XRQMFBNHQQXDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(7(10)11)3-4-8-6(2)9/h1,3-4H2,2H3,(H,8,9)(H,10,11).
What are the key properties of 4-acetamido-2-methylidenebutanoic acid?
4-acetamido-2-methylidenebutanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-methylidenebutanoic acid is sourced from PubChem (CID 57084858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).