(2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid

C16H25NO3 — CID 126755511

IUPAC(2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid
SMILESC=C/C=C(\C=C(/C)CN(CC(C)=O)CC(C)C)C(=O)O
InChIInChI=1S/C16H25NO3/c1-6-7-15(16(19)20)8-13(4)10-17(9-12(2)3)11-14(5)18/h6-8,12H,1,9-11H2,2-5H3,(H,19,20)/b13-8+,15-7+
InChIKeyZPZHBPYDLHVKEA-HBXBXWOUSA-N
MW279.38 g/mol
LogP2.68
Rot. Bonds9

About (2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid

(2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid (PubChem CID 126755511) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid
PubChem CID126755511
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid
SMILESC=C/C=C(\C=C(/C)CN(CC(C)=O)CC(C)C)C(=O)O
InChIInChI=1S/C16H25NO3/c1-6-7-15(16(19)20)8-13(4)10-17(9-12(2)3)11-14(5)18/h6-8,12H,1,9-11H2,2-5H3,(H,19,20)/b13-8+,15-7+
InChIKeyZPZHBPYDLHVKEA-HBXBXWOUSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.68
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'}

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Related Compounds

(2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid
CID 163636212
2-methyl-3-[3-methylbutyl(2-oxopropyl)amino]propanoic acid
CID 82329209
2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid
CID 129147798
2-[[3-[bis(carboxymethyl)amino]-2-hydroxypropyl]-(2-oxopropyl)amino]acetic acid
CID 158317116
ethane;(2E)-2-ethenyl-N-(2-methylpropyl)penta-2,4-dienamide
CID 143734508
1-[bis(2-oxopropyl)amino]propan-2-one;hydrate
CID 88695571
2-[ethyl(2-methylpropyl)amino]acetic acid
CID 43273893
3-[2-acetamidoethyl(2-methylpropyl)amino]propanoic acid
CID 82328942
3-methyl-4-[methyl(3-methylbutan-2-yl)amino]but-2-enoic acid
CID 77006368
2-[bis(2-methylpropyl)amino]acetyl chloride
CID 39254720
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
3-[2-methoxyethyl(2-oxopropyl)amino]-2-methylpropanoic acid
CID 82329181

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid?
The IUPAC name of (2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid (CID 126755511) is (2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid is C=C/C=C(\C=C(/C)CN(CC(C)=O)CC(C)C)C(=O)O.
What is the InChIKey of (2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid?
The InChIKey is ZPZHBPYDLHVKEA-HBXBXWOUSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-7-15(16(19)20)8-13(4)10-17(9-12(2)3)11-14(5)18/h6-8,12H,1,9-11H2,2-5H3,(H,19,20)/b13-8+,15-7+.
What are the key properties of (2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid?
(2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid is sourced from PubChem (CID 126755511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).