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

C13H17NO3S — CID 17423946

IUPACmethyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)/C=C/c1cccs1)C(C)C
InChIInChI=1S/C13H17NO3S/c1-9(2)12(13(16)17-3)14-11(15)7-6-10-5-4-8-18-10/h4-9,12H,1-3H3,(H,14,15)/b7-6+
InChIKeyIIMNSZSNANMIEI-VOTSOKGWSA-N
MW267.35 g/mol
LogP2.08
Rot. Bonds5

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

methyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate (PubChem CID 17423946) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate
PubChem CID17423946
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)/C=C/c1cccs1)C(C)C
InChIInChI=1S/C13H17NO3S/c1-9(2)12(13(16)17-3)14-11(15)7-6-10-5-4-8-18-10/h4-9,12H,1-3H3,(H,14,15)/b7-6+
InChIKeyIIMNSZSNANMIEI-VOTSOKGWSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.08
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

CID 2916225
CID 2916225
CID 663465
CID 663465
CID 72696081
CID 72696081
CID 2771110
CID 2771110
CID 22212225
CID 22212225
CID 156853725
CID 156853725
CID 156853729
CID 156853729
CID 156853741
CID 156853741
CID 32044534
CID 32044534
CID 3042859
CID 3042859
CID 22212224
CID 22212224
CID 90680467
CID 90680467

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate (CID 17423946) is methyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate is COC(=O)C(NC(=O)/C=C/c1cccs1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate?
The InChIKey is IIMNSZSNANMIEI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(2)12(13(16)17-3)14-11(15)7-6-10-5-4-8-18-10/h4-9,12H,1-3H3,(H,14,15)/b7-6+.
What are the key properties of methyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate?
methyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate has a molecular weight of 267.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoate is sourced from PubChem (CID 17423946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).