methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate

C17H23NO4 — CID 146076901

IUPACmethyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)COc1c(C)cc(C)cc1C
InChIInChI=1S/C17H23NO4/c1-12-9-13(2)17(14(3)10-12)22-11-15(19)18-8-6-5-7-16(20)21-4/h5,7,9-10H,6,8,11H2,1-4H3,(H,18,19)/b7-5+
InChIKeyQVIKNRMENWOJQC-FNORWQNLSA-N
MW305.37 g/mol
LogP2.23
Rot. Bonds7

About methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate

methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate (PubChem CID 146076901) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate
PubChem CID146076901
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)COc1c(C)cc(C)cc1C
InChIInChI=1S/C17H23NO4/c1-12-9-13(2)17(14(3)10-12)22-11-15(19)18-8-6-5-7-16(20)21-4/h5,7,9-10H,6,8,11H2,1-4H3,(H,18,19)/b7-5+
InChIKeyQVIKNRMENWOJQC-FNORWQNLSA-N
XLogP2.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
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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Related Compounds

3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
CID 43092392
2-hydroxy-4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]butanoic acid
CID 107831855
2-(3,5-dimethylphenoxy)-N-[(E)-pent-3-enyl]acetamide
CID 115628333
2-(2-amino-4,6-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 62098346
2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241879
N-[2-(4-aminophenyl)ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 119548920
N-(3-phenylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 112978152
N-(2-amino-2-methylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 119628968
N-(3-anilinopropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 56586633
N-[2-(methylamino)propyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 120828911
N-(2,3-dihydroxypropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 66177734
(2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
CID 107832946

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate (CID 146076901) is methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate is COC(=O)/C=C/CCNC(=O)COc1c(C)cc(C)cc1C.
What is the InChIKey of methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate?
The InChIKey is QVIKNRMENWOJQC-FNORWQNLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-9-13(2)17(14(3)10-12)22-11-15(19)18-8-6-5-7-16(20)21-4/h5,7,9-10H,6,8,11H2,1-4H3,(H,18,19)/b7-5+.
What are the key properties of methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate?
methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]pent-2-enoate is sourced from PubChem (CID 146076901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).