methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate

C14H19NO3S — CID 43404386

IUPACmethyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C14H19NO3S/c1-10(2)9-12(14(17)18-3)15-13(16)7-6-11-5-4-8-19-11/h4-8,10,12H,9H2,1-3H3,(H,15,16)/b7-6+
InChIKeyUBJDEPIJVWSOMG-VOTSOKGWSA-N
MW281.38 g/mol
LogP2.47
Rot. Bonds6

About methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate

methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate (PubChem CID 43404386) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate
PubChem CID43404386
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C14H19NO3S/c1-10(2)9-12(14(17)18-3)15-13(16)7-6-11-5-4-8-19-11/h4-8,10,12H,9H2,1-3H3,(H,15,16)/b7-6+
InChIKeyUBJDEPIJVWSOMG-VOTSOKGWSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate with MolForge

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Related Compounds

[(Thiophene-2-carbonyl)amino] acetic acid methyl ester
CID 531395
Methyl 4-methyl-2-(2-thienylcarbonylamino)pentanoate
CID 2916225
methyl N-[(thiophen-2-ylmethyl)carbamoyl]-L-valinate
CID 663465
[(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate
CID 72696081
3-Methyl-2-((thiophen-2-yl)formamido)butanoic acid
CID 2771110
methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 22212225
propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853725
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853741
methyl (2R)-4-methyl-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]pentanoate
CID 32044534
L-Cysteine, N-(2-thienylcarbonyl)-, methyl ester
CID 3042859
(2S,3R)-methyl 3-methyl-2-(3-(thiophen-2-ylmethyl)ureido)pentanoate
CID 663927

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate (CID 43404386) is methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)/C=C/c1cccs1.
What is the InChIKey of methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate?
The InChIKey is UBJDEPIJVWSOMG-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(2)9-12(14(17)18-3)15-13(16)7-6-11-5-4-8-19-11/h4-8,10,12H,9H2,1-3H3,(H,15,16)/b7-6+.
What are the key properties of methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate?
methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate has a molecular weight of 281.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate is sourced from PubChem (CID 43404386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).