methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate

C14H22N2O3S — CID 43709873

IUPACmethyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)CCCCCN)c1cccs1
InChIInChI=1S/C14H22N2O3S/c1-19-14(18)10-11(12-6-5-9-20-12)16-13(17)7-3-2-4-8-15/h5-6,9,11H,2-4,7-8,10,15H2,1H3,(H,16,17)
InChIKeyUCIRDBCOZAKHQC-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.99
Rot. Bonds9

About methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate

methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate (PubChem CID 43709873) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
PubChem CID43709873
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namemethyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)CCCCCN)c1cccs1
InChIInChI=1S/C14H22N2O3S/c1-19-14(18)10-11(12-6-5-9-20-12)16-13(17)7-3-2-4-8-15/h5-6,9,11H,2-4,7-8,10,15H2,1H3,(H,16,17)
InChIKeyUCIRDBCOZAKHQC-UHFFFAOYSA-N
XLogP1.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.99
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

6-amino-N-(1-thiophen-2-ylpropyl)hexanamide
CID 54964033
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744
methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
CID 30829913
methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
CID 55514197
methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 42937953
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid
CID 79198684
methyl 3-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]-3-thiophen-2-ylpropanoate
CID 135960853
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate (CID 43709873) is methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)CCCCCN)c1cccs1.
What is the InChIKey of methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is UCIRDBCOZAKHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-19-14(18)10-11(12-6-5-9-20-12)16-13(17)7-3-2-4-8-15/h5-6,9,11H,2-4,7-8,10,15H2,1H3,(H,16,17).
What are the key properties of methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 298.41 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 43709873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).