methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate

C11H20N2O3 — CID 106190486

IUPACmethyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate
SMILESCOC(=O)C(CNCC=C(C)C)NC(C)=O
InChIInChI=1S/C11H20N2O3/c1-8(2)5-6-12-7-10(11(15)16-4)13-9(3)14/h5,10,12H,6-7H2,1-4H3,(H,13,14)
InChIKeyKUPCUYVZJUGJPV-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.22
Rot. Bonds6

About methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate

methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate (PubChem CID 106190486) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate
PubChem CID106190486
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate
SMILESCOC(=O)C(CNCC=C(C)C)NC(C)=O
InChIInChI=1S/C11H20N2O3/c1-8(2)5-6-12-7-10(11(15)16-4)13-9(3)14/h5,10,12H,6-7H2,1-4H3,(H,13,14)
InChIKeyKUPCUYVZJUGJPV-UHFFFAOYSA-N
XLogP0.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate (CID 106190486) is methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate is COC(=O)C(CNCC=C(C)C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate?
The InChIKey is KUPCUYVZJUGJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-8(2)5-6-12-7-10(11(15)16-4)13-9(3)14/h5,10,12H,6-7H2,1-4H3,(H,13,14).
What are the key properties of methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate?
methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate has a molecular weight of 228.29 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3-methylbut-2-enylamino)propanoate is sourced from PubChem (CID 106190486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).