methyl 2-(but-2-enoylamino)-4-methylpentanoate

C11H19NO3 — CID 4656118

IUPACmethyl 2-(but-2-enoylamino)-4-methylpentanoate
SMILESCC=CC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C11H19NO3/c1-5-6-10(13)12-9(7-8(2)3)11(14)15-4/h5-6,8-9H,7H2,1-4H3,(H,12,13)
InChIKeyOZLFMDHSDKCVAK-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.27
Rot. Bonds5

About methyl 2-(but-2-enoylamino)-4-methylpentanoate

methyl 2-(but-2-enoylamino)-4-methylpentanoate (PubChem CID 4656118) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 2-(but-2-enoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(but-2-enoylamino)-4-methylpentanoate
PubChem CID4656118
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 2-(but-2-enoylamino)-4-methylpentanoate
SMILESCC=CC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C11H19NO3/c1-5-6-10(13)12-9(7-8(2)3)11(14)15-4/h5-6,8-9H,7H2,1-4H3,(H,12,13)
InChIKeyOZLFMDHSDKCVAK-UHFFFAOYSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
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 methyl 2-(but-2-enoylamino)-4-methylpentanoate?
The IUPAC name of methyl 2-(but-2-enoylamino)-4-methylpentanoate (CID 4656118) is methyl 2-(but-2-enoylamino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(but-2-enoylamino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(but-2-enoylamino)-4-methylpentanoate is CC=CC(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(but-2-enoylamino)-4-methylpentanoate?
The InChIKey is OZLFMDHSDKCVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-6-10(13)12-9(7-8(2)3)11(14)15-4/h5-6,8-9H,7H2,1-4H3,(H,12,13).
What are the key properties of methyl 2-(but-2-enoylamino)-4-methylpentanoate?
methyl 2-(but-2-enoylamino)-4-methylpentanoate has a molecular weight of 213.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(but-2-enoylamino)-4-methylpentanoate is sourced from PubChem (CID 4656118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).