4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid

C16H23NO4 — CID 107474203

IUPAC4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid
SMILESCc1ccc(/C=C/C(=O)NCC(CC(C)(C)C)C(=O)O)o1
InChIInChI=1S/C16H23NO4/c1-11-5-6-13(21-11)7-8-14(18)17-10-12(15(19)20)9-16(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyVMBHSOJPFSIJGL-BQYQJAHWSA-N
MW293.36 g/mol
LogP2.85
Rot. Bonds6

About 4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid

4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid (PubChem CID 107474203) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid
PubChem CID107474203
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid
SMILESCc1ccc(/C=C/C(=O)NCC(CC(C)(C)C)C(=O)O)o1
InChIInChI=1S/C16H23NO4/c1-11-5-6-13(21-11)7-8-14(18)17-10-12(15(19)20)9-16(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyVMBHSOJPFSIJGL-BQYQJAHWSA-N
XLogP2.85
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.85
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

(E)-N-[2,2-dimethyl-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2165350
N-(2,3-dihydroxypropyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 77114203
(E)-3-(5-methylfuran-2-yl)-N-[3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6074056
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26456915
3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide
CID 72690283
(E)-N-tert-butyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 923455
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 103940956
(E)-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75387649
6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid
CID 43091711
2-[[3-(5-methylfuran-2-yl)prop-2-enoylamino]methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 71908562
(E)-N-[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 96567156
(E)-N-(2-cyclopentylethyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 55564815

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid (CID 107474203) is 4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid is Cc1ccc(/C=C/C(=O)NCC(CC(C)(C)C)C(=O)O)o1.
What is the InChIKey of 4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid?
The InChIKey is VMBHSOJPFSIJGL-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-5-6-13(21-11)7-8-14(18)17-10-12(15(19)20)9-16(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid?
4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 107474203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).