methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate

C14H28N2O2 — CID 130433362

IUPACmethyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate
SMILESCCCCNC(CNC/C=C/C(=O)OC)C(C)C
InChIInChI=1S/C14H28N2O2/c1-5-6-10-16-13(12(2)3)11-15-9-7-8-14(17)18-4/h7-8,12-13,15-16H,5-6,9-11H2,1-4H3/b8-7+
InChIKeyWAYZHKNBOXZTOO-BQYQJAHWSA-N
MW256.39 g/mol
LogP1.72
Rot. Bonds10

About methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate

methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate (PubChem CID 130433362) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate
PubChem CID130433362
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namemethyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate
SMILESCCCCNC(CNC/C=C/C(=O)OC)C(C)C
InChIInChI=1S/C14H28N2O2/c1-5-6-10-16-13(12(2)3)11-15-9-7-8-14(17)18-4/h7-8,12-13,15-16H,5-6,9-11H2,1-4H3/b8-7+
InChIKeyWAYZHKNBOXZTOO-BQYQJAHWSA-N
XLogP1.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate (CID 130433362) is methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate is CCCCNC(CNC/C=C/C(=O)OC)C(C)C.
What is the InChIKey of methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate?
The InChIKey is WAYZHKNBOXZTOO-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-6-10-16-13(12(2)3)11-15-9-7-8-14(17)18-4/h7-8,12-13,15-16H,5-6,9-11H2,1-4H3/b8-7+.
What are the key properties of methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate?
methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate has a molecular weight of 256.39 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(butylamino)-3-methylbutyl]amino]but-2-enoate is sourced from PubChem (CID 130433362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).