3-(2-methylbut-2-enoylamino)propanoic acid

C8H13NO3 — CID 91126937

IUPAC3-(2-methylbut-2-enoylamino)propanoic acid
SMILESCC=C(C)C(=O)NCCC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-6(2)8(12)9-5-4-7(10)11/h3H,4-5H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyBPYYCQJENWLOBK-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.54
Rot. Bonds4

About 3-(2-methylbut-2-enoylamino)propanoic acid

3-(2-methylbut-2-enoylamino)propanoic acid (PubChem CID 91126937) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(2-methylbut-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-methylbut-2-enoylamino)propanoic acid
PubChem CID91126937
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-(2-methylbut-2-enoylamino)propanoic acid
SMILESCC=C(C)C(=O)NCCC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-6(2)8(12)9-5-4-7(10)11/h3H,4-5H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyBPYYCQJENWLOBK-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 3-(2-methylbut-2-enoylamino)propanoic acid?
The IUPAC name of 3-(2-methylbut-2-enoylamino)propanoic acid (CID 91126937) is 3-(2-methylbut-2-enoylamino)propanoic acid.
What is the SMILES notation for 3-(2-methylbut-2-enoylamino)propanoic acid?
The canonical SMILES for 3-(2-methylbut-2-enoylamino)propanoic acid is CC=C(C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-(2-methylbut-2-enoylamino)propanoic acid?
The InChIKey is BPYYCQJENWLOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-6(2)8(12)9-5-4-7(10)11/h3H,4-5H2,1-2H3,(H,9,12)(H,10,11).
What are the key properties of 3-(2-methylbut-2-enoylamino)propanoic acid?
3-(2-methylbut-2-enoylamino)propanoic 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 3-(2-methylbut-2-enoylamino)propanoic acid is sourced from PubChem (CID 91126937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).