methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate

C14H19NO3S — CID 91536082

IUPACmethyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)C=Cc1cccs1
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)/t12-/m1/s1
InChIKeyUBJDEPIJVWSOMG-GFCCVEGCSA-N
MW281.38 g/mol
LogP2.47
Rot. Bonds6

About methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate

methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate (PubChem CID 91536082) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
PubChem CID91536082
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)C=Cc1cccs1
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)/t12-/m1/s1
InChIKeyUBJDEPIJVWSOMG-GFCCVEGCSA-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 (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 2369783
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate
CID 66772462
(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
CID 107820470
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996
methyl 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
CID 115286243
methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
CID 103954898
(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid
CID 93031840
(E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide
CID 115661838
N-propyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanamide
CID 18776403

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate?
The IUPAC name of methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate (CID 91536082) is methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate.
What is the SMILES notation for methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate?
The canonical SMILES for methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)C=Cc1cccs1.
What is the InChIKey of methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate?
The InChIKey is UBJDEPIJVWSOMG-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate?
methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)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 (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate is sourced from PubChem (CID 91536082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).