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

C15H24N2O4 — CID 58747517

IUPACmethyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate
SMILESC=CCC(NC(=O)/C=C/C(C)C)C(=O)NCCC(=O)OC
InChIInChI=1S/C15H24N2O4/c1-5-6-12(17-13(18)8-7-11(2)3)15(20)16-10-9-14(19)21-4/h5,7-8,11-12H,1,6,9-10H2,2-4H3,(H,16,20)(H,17,18)/b8-7+
InChIKeyHNBLJHRPHAWTDX-BQYQJAHWSA-N
MW296.37 g/mol
LogP0.94
Rot. Bonds9

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

methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate (PubChem CID 58747517) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate
PubChem CID58747517
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namemethyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate
SMILESC=CCC(NC(=O)/C=C/C(C)C)C(=O)NCCC(=O)OC
InChIInChI=1S/C15H24N2O4/c1-5-6-12(17-13(18)8-7-11(2)3)15(20)16-10-9-14(19)21-4/h5,7-8,11-12H,1,6,9-10H2,2-4H3,(H,16,20)(H,17,18)/b8-7+
InChIKeyHNBLJHRPHAWTDX-BQYQJAHWSA-N
XLogP0.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.94
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate?
The IUPAC name of methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate (CID 58747517) is methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate.
What is the SMILES notation for methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate?
The canonical SMILES for methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate is C=CCC(NC(=O)/C=C/C(C)C)C(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate?
The InChIKey is HNBLJHRPHAWTDX-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-5-6-12(17-13(18)8-7-11(2)3)15(20)16-10-9-14(19)21-4/h5,7-8,11-12H,1,6,9-10H2,2-4H3,(H,16,20)(H,17,18)/b8-7+.
What are the key properties of methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate?
methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate has a molecular weight of 296.37 g/mol, XLogP of 0.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(E)-4-methylpent-2-enoyl]amino]pent-4-enoylamino]propanoate is sourced from PubChem (CID 58747517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).