3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid

C15H23NO2S — CID 43727644

IUPAC3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC1CCCCCCC1)c1cccs1
InChIInChI=1S/C15H23NO2S/c17-15(18)11-13(14-9-6-10-19-14)16-12-7-4-2-1-3-5-8-12/h6,9-10,12-13,16H,1-5,7-8,11H2,(H,17,18)
InChIKeyVULVRVFVHYTBSX-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.97
Rot. Bonds5

About 3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid

3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 43727644) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID43727644
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC1CCCCCCC1)c1cccs1
InChIInChI=1S/C15H23NO2S/c17-15(18)11-13(14-9-6-10-19-14)16-12-7-4-2-1-3-5-8-12/h6,9-10,12-13,16H,1-5,7-8,11H2,(H,17,18)
InChIKeyVULVRVFVHYTBSX-UHFFFAOYSA-N
XLogP3.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43787522
3-(cyclohexylamino)-3-phenylpropanoic acid
CID 82931876
methyl 3-(cyclopropylamino)-3-thiophen-2-ylpropanoate
CID 103439049
N-(1,2-dithiophen-2-ylethyl)cyclohexanamine
CID 43756050
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid
CID 62842660
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid
CID 43727712
3-[1-(azepan-2-yl)propan-2-ylamino]-3-thiophen-2-ylpropanoic acid
CID 79540847
methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate
CID 107448173
N-(1-thiophen-2-ylethyl)cyclohexanamine
CID 25219735
N-(dithiophen-2-ylmethyl)cyclopentanamine
CID 43756506
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982

Frequently Asked Questions

What is the IUPAC name of 3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid (CID 43727644) is 3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC1CCCCCCC1)c1cccs1.
What is the InChIKey of 3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is VULVRVFVHYTBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c17-15(18)11-13(14-9-6-10-19-14)16-12-7-4-2-1-3-5-8-12/h6,9-10,12-13,16H,1-5,7-8,11H2,(H,17,18).
What are the key properties of 3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid?
3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 281.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).