methyl 4-(4-aminohex-5-enoylamino)butanoate

C11H20N2O3 — CID 10398894

IUPACmethyl 4-(4-aminohex-5-enoylamino)butanoate
SMILESC=CC(N)CCC(=O)NCCCC(=O)OC
InChIInChI=1S/C11H20N2O3/c1-3-9(12)6-7-10(14)13-8-4-5-11(15)16-2/h3,9H,1,4-8,12H2,2H3,(H,13,14)
InChIKeyPDPUKPQAFQDPBZ-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.35
Rot. Bonds8

About methyl 4-(4-aminohex-5-enoylamino)butanoate

methyl 4-(4-aminohex-5-enoylamino)butanoate (PubChem CID 10398894) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 4-(4-aminohex-5-enoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-aminohex-5-enoylamino)butanoate
PubChem CID10398894
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl 4-(4-aminohex-5-enoylamino)butanoate
SMILESC=CC(N)CCC(=O)NCCCC(=O)OC
InChIInChI=1S/C11H20N2O3/c1-3-9(12)6-7-10(14)13-8-4-5-11(15)16-2/h3,9H,1,4-8,12H2,2H3,(H,13,14)
InChIKeyPDPUKPQAFQDPBZ-UHFFFAOYSA-N
XLogP0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.35
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 4-(4-aminohex-5-enoylamino)butanoate 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 4-(4-aminohex-5-enoylamino)butanoate?
The IUPAC name of methyl 4-(4-aminohex-5-enoylamino)butanoate (CID 10398894) is methyl 4-(4-aminohex-5-enoylamino)butanoate.
What is the SMILES notation for methyl 4-(4-aminohex-5-enoylamino)butanoate?
The canonical SMILES for methyl 4-(4-aminohex-5-enoylamino)butanoate is C=CC(N)CCC(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-(4-aminohex-5-enoylamino)butanoate?
The InChIKey is PDPUKPQAFQDPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-9(12)6-7-10(14)13-8-4-5-11(15)16-2/h3,9H,1,4-8,12H2,2H3,(H,13,14).
What are the key properties of methyl 4-(4-aminohex-5-enoylamino)butanoate?
methyl 4-(4-aminohex-5-enoylamino)butanoate has a molecular weight of 228.29 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminohex-5-enoylamino)butanoate is sourced from PubChem (CID 10398894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).