methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate

C14H19NO3S — CID 43423698

IUPACmethyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate
SMILESCCCC(C)(NC(=O)/C=C/c1cccs1)C(=O)OC
InChIInChI=1S/C14H19NO3S/c1-4-9-14(2,13(17)18-3)15-12(16)8-7-11-6-5-10-19-11/h5-8,10H,4,9H2,1-3H3,(H,15,16)/b8-7+
InChIKeyTVKVTZILSSCRDF-BQYQJAHWSA-N
MW281.38 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate

methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate (PubChem CID 43423698) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate
PubChem CID43423698
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate
SMILESCCCC(C)(NC(=O)/C=C/c1cccs1)C(=O)OC
InChIInChI=1S/C14H19NO3S/c1-4-9-14(2,13(17)18-3)15-12(16)8-7-11-6-5-10-19-11/h5-8,10H,4,9H2,1-3H3,(H,15,16)/b8-7+
InChIKeyTVKVTZILSSCRDF-BQYQJAHWSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 103945748
4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid
CID 76931840
methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
CID 55584239
methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate
CID 60531581
methyl (2R)-2-methyl-2-(thiophen-2-ylsulfonylamino)pentanoate
CID 93045702
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093
methyl 2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoate
CID 62388212
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 81483652
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
methyl 2-[(3-methoxythiophene-2-carbonyl)amino]-2-methylpentanoate
CID 78945933
(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
CID 14044638
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate?
The IUPAC name of methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate (CID 43423698) is methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate.
What is the SMILES notation for methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate?
The canonical SMILES for methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate is CCCC(C)(NC(=O)/C=C/c1cccs1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate?
The InChIKey is TVKVTZILSSCRDF-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-9-14(2,13(17)18-3)15-12(16)8-7-11-6-5-10-19-11/h5-8,10H,4,9H2,1-3H3,(H,15,16)/b8-7+.
What are the key properties of methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate?
methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate has a molecular weight of 281.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate is sourced from PubChem (CID 43423698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).