2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid

C11H20N2O3 — CID 141448747

IUPAC2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid
SMILESC=C(C)C(=O)NC(CC)CN(C)CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-5-9(12-11(16)8(2)3)6-13(4)7-10(14)15/h9H,2,5-7H2,1,3-4H3,(H,12,16)(H,14,15)
InChIKeyPBOVYRMCNCJNBJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.47
Rot. Bonds7

About 2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid

2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid (PubChem CID 141448747) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid
PubChem CID141448747
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid
SMILESC=C(C)C(=O)NC(CC)CN(C)CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-5-9(12-11(16)8(2)3)6-13(4)7-10(14)15/h9H,2,5-7H2,1,3-4H3,(H,12,16)(H,14,15)
InChIKeyPBOVYRMCNCJNBJ-UHFFFAOYSA-N
XLogP0.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid (CID 141448747) is 2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid is C=C(C)C(=O)NC(CC)CN(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid?
The InChIKey is PBOVYRMCNCJNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-5-9(12-11(16)8(2)3)6-13(4)7-10(14)15/h9H,2,5-7H2,1,3-4H3,(H,12,16)(H,14,15).
What are the key properties of 2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid?
2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid has a molecular weight of 228.29 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-methylprop-2-enoylamino)butyl]amino]acetic acid is sourced from PubChem (CID 141448747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).