2-(2-methylprop-2-enoylamino)butanoic acid

C8H13NO3 — CID 45122308

IUPAC2-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NC(CC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-4-6(8(11)12)9-7(10)5(2)3/h6H,2,4H2,1,3H3,(H,9,10)(H,11,12)
InChIKeyIASBBOCTSLEIKX-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.54
Rot. Bonds4

About 2-(2-methylprop-2-enoylamino)butanoic acid

2-(2-methylprop-2-enoylamino)butanoic acid (PubChem CID 45122308) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)butanoic acid
PubChem CID45122308
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NC(CC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-4-6(8(11)12)9-7(10)5(2)3/h6H,2,4H2,1,3H3,(H,9,10)(H,11,12)
InChIKeyIASBBOCTSLEIKX-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-(2-methylprop-2-enoylamino)butanoic acid?
The IUPAC name of 2-(2-methylprop-2-enoylamino)butanoic acid (CID 45122308) is 2-(2-methylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)butanoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)butanoic acid is C=C(C)C(=O)NC(CC)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)butanoic acid?
The InChIKey is IASBBOCTSLEIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-6(8(11)12)9-7(10)5(2)3/h6H,2,4H2,1,3H3,(H,9,10)(H,11,12).
What are the key properties of 2-(2-methylprop-2-enoylamino)butanoic acid?
2-(2-methylprop-2-enoylamino)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-(2-methylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 45122308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).