methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate

C13H20N2O3S — CID 54925162

IUPACmethyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
SMILESCNCCCC(=O)NC(CC(=O)OC)c1cccs1
InChIInChI=1S/C13H20N2O3S/c1-14-7-3-6-12(16)15-10(9-13(17)18-2)11-5-4-8-19-11/h4-5,8,10,14H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyJUXRMBBWVDZLMB-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.47
Rot. Bonds8

About methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate

methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 54925162) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
PubChem CID54925162
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
SMILESCNCCCC(=O)NC(CC(=O)OC)c1cccs1
InChIInChI=1S/C13H20N2O3S/c1-14-7-3-6-12(16)15-10(9-13(17)18-2)11-5-4-8-19-11/h4-5,8,10,14H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyJUXRMBBWVDZLMB-UHFFFAOYSA-N
XLogP1.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
CID 43709873
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744
methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
4-(methylamino)-N-(1-thiophen-2-ylethyl)butanamide
CID 60842051
methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
CID 30829913
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
CID 55514197
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate
CID 119777925
methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774570
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate (CID 54925162) is methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate is CNCCCC(=O)NC(CC(=O)OC)c1cccs1.
What is the InChIKey of methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is JUXRMBBWVDZLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-14-7-3-6-12(16)15-10(9-13(17)18-2)11-5-4-8-19-11/h4-5,8,10,14H,3,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 284.38 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 54925162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).