methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate

C13H20N2O4 — CID 88965335

IUPACmethyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate
SMILESC=CCC(NC(=O)/C=C/C)C(=O)NCCC(=O)OC
InChIInChI=1S/C13H20N2O4/c1-4-6-10(15-11(16)7-5-2)13(18)14-9-8-12(17)19-3/h4-5,7,10H,1,6,8-9H2,2-3H3,(H,14,18)(H,15,16)/b7-5+
InChIKeySMBLRTSWVXQKAN-FNORWQNLSA-N
MW268.31 g/mol
LogP0.30
Rot. Bonds8

About methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate

methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate (PubChem CID 88965335) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate
PubChem CID88965335
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namemethyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate
SMILESC=CCC(NC(=O)/C=C/C)C(=O)NCCC(=O)OC
InChIInChI=1S/C13H20N2O4/c1-4-6-10(15-11(16)7-5-2)13(18)14-9-8-12(17)19-3/h4-5,7,10H,1,6,8-9H2,2-3H3,(H,14,18)(H,15,16)/b7-5+
InChIKeySMBLRTSWVXQKAN-FNORWQNLSA-N
XLogP0.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]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 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate?
The IUPAC name of methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate (CID 88965335) is methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate.
What is the SMILES notation for methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate?
The canonical SMILES for methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate is C=CCC(NC(=O)/C=C/C)C(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate?
The InChIKey is SMBLRTSWVXQKAN-FNORWQNLSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-6-10(15-11(16)7-5-2)13(18)14-9-8-12(17)19-3/h4-5,7,10H,1,6,8-9H2,2-3H3,(H,14,18)(H,15,16)/b7-5+.
What are the key properties of methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate?
methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate has a molecular weight of 268.31 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(E)-but-2-enoyl]amino]pent-4-enoylamino]propanoate is sourced from PubChem (CID 88965335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).