2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid

C16H21NO4 — CID 61015151

IUPAC2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCc1ccc(/C=C/C(=O)NC(C(=O)O)C2CCCCC2)o1
InChIInChI=1S/C16H21NO4/c1-11-7-8-13(21-11)9-10-14(18)17-15(16(19)20)12-5-3-2-4-6-12/h7-10,12,15H,2-6H2,1H3,(H,17,18)(H,19,20)/b10-9+
InChIKeyIHBAUUBTYWDUAK-MDZDMXLPSA-N
MW291.35 g/mol
LogP2.75
Rot. Bonds5

About 2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid

2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 61015151) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
PubChem CID61015151
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCc1ccc(/C=C/C(=O)NC(C(=O)O)C2CCCCC2)o1
InChIInChI=1S/C16H21NO4/c1-11-7-8-13(21-11)9-10-14(18)17-15(16(19)20)12-5-3-2-4-6-12/h7-10,12,15H,2-6H2,1H3,(H,17,18)(H,19,20)/b10-9+
InChIKeyIHBAUUBTYWDUAK-MDZDMXLPSA-N
XLogP2.75
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
CID 55108577
(E)-N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75395368
(E)-N-(4-methylcyclohexyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26877417
(E)-N-(2-cyclopentylethyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 55564815
2-cyclohexyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid
CID 54901724
N-heptan-2-yl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5059755
methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
CID 113355780
1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid
CID 43360670
(Z)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 129449607
(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 98705842
2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid
CID 76954414
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 103940956

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid (CID 61015151) is 2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid is Cc1ccc(/C=C/C(=O)NC(C(=O)O)C2CCCCC2)o1.
What is the InChIKey of 2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is IHBAUUBTYWDUAK-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-7-8-13(21-11)9-10-14(18)17-15(16(19)20)12-5-3-2-4-6-12/h7-10,12,15H,2-6H2,1H3,(H,17,18)(H,19,20)/b10-9+.
What are the key properties of 2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid?
2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 61015151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).