methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate

C13H21NO3 — CID 51681571

IUPACmethyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate
SMILESC/C=C/C=C/C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C13H21NO3/c1-5-6-7-8-12(15)14-11(9-10(2)3)13(16)17-4/h5-8,10-11H,9H2,1-4H3,(H,14,15)/b6-5+,8-7+/t11-/m0/s1
InChIKeyOPNZDSUCEVCLOD-NVNCAAMDSA-N
MW239.31 g/mol
LogP1.82
Rot. Bonds6

About methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate (PubChem CID 51681571) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate
PubChem CID51681571
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate
SMILESC/C=C/C=C/C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C13H21NO3/c1-5-6-7-8-12(15)14-11(9-10(2)3)13(16)17-4/h5-8,10-11H,9H2,1-4H3,(H,14,15)/b6-5+,8-7+/t11-/m0/s1
InChIKeyOPNZDSUCEVCLOD-NVNCAAMDSA-N
XLogP1.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate 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 (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate (CID 51681571) is methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate is C/C=C/C=C/C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate?
The InChIKey is OPNZDSUCEVCLOD-NVNCAAMDSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-7-8-12(15)14-11(9-10(2)3)13(16)17-4/h5-8,10-11H,9H2,1-4H3,(H,14,15)/b6-5+,8-7+/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate has a molecular weight of 239.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 51681571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).