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

C14H19NO3S — CID 66772462

IUPACmethyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)C=Cc1ccsc1
InChIInChI=1S/C14H19NO3S/c1-10(2)8-12(14(17)18-3)15-13(16)5-4-11-6-7-19-9-11/h4-7,9-10,12H,8H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyQSPTWPRBVFTFJP-GFCCVEGCSA-N
MW281.38 g/mol
LogP2.47
Rot. Bonds6

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

methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate (PubChem CID 66772462) 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-3-ylprop-2-enoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate
PubChem CID66772462
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)C=Cc1ccsc1
InChIInChI=1S/C14H19NO3S/c1-10(2)8-12(14(17)18-3)15-13(16)5-4-11-6-7-19-9-11/h4-7,9-10,12H,8H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyQSPTWPRBVFTFJP-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-3-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

(E)-N-[(3R)-5-methyl-2-oxohexan-3-yl]-3-thiophen-3-ylprop-2-enamide
CID 143043731
methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
CID 91536082
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 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
CID 43406132
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
methyl 4-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62091746
4-methyl-1-thiophen-3-ylpent-1-en-3-one
CID 54153375
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate
CID 10544056

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate?
The IUPAC name of methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate (CID 66772462) is methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate.
What is the SMILES notation for methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate?
The canonical SMILES for methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)C=Cc1ccsc1.
What is the InChIKey of methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate?
The InChIKey is QSPTWPRBVFTFJP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(2)8-12(14(17)18-3)15-13(16)5-4-11-6-7-19-9-11/h4-7,9-10,12H,8H2,1-3H3,(H,15,16)/t12-/m1/s1.
What are the key properties of methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate?
methyl (2R)-4-methyl-2-(3-thiophen-3-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-3-ylprop-2-enoylamino)pentanoate is sourced from PubChem (CID 66772462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).