3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid

C11H20N2O3 — CID 86716462

IUPAC3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid
SMILESC=C(C)C(=O)NCCCN(C)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-4-7-13(3)8-5-10(14)15/h1,4-8H2,2-3H3,(H,12,16)(H,14,15)
InChIKeyWFPBUJDZHOZAQD-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.48
Rot. Bonds8

About 3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid

3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid (PubChem CID 86716462) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid
PubChem CID86716462
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid
SMILESC=C(C)C(=O)NCCCN(C)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-4-7-13(3)8-5-10(14)15/h1,4-8H2,2-3H3,(H,12,16)(H,14,15)
InChIKeyWFPBUJDZHOZAQD-UHFFFAOYSA-N
XLogP0.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid (CID 86716462) is 3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid is C=C(C)C(=O)NCCCN(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid?
The InChIKey is WFPBUJDZHOZAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-4-7-13(3)8-5-10(14)15/h1,4-8H2,2-3H3,(H,12,16)(H,14,15).
What are the key properties of 3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid?
3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]propanoic acid is sourced from PubChem (CID 86716462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).