3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid

C16H25NO2S — CID 43727712

IUPAC3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid
SMILESCC1CC(NC(CC(=O)O)c2cccs2)CC(C)(C)C1
InChIInChI=1S/C16H25NO2S/c1-11-7-12(10-16(2,3)9-11)17-13(8-15(18)19)14-5-4-6-20-14/h4-6,11-13,17H,7-10H2,1-3H3,(H,18,19)
InChIKeyOTIUOYFQEJBRNW-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.07
Rot. Bonds5

About 3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid

3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid (PubChem CID 43727712) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid.

Molecular Properties

Compound Name3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid
PubChem CID43727712
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid
SMILESCC1CC(NC(CC(=O)O)c2cccs2)CC(C)(C)C1
InChIInChI=1S/C16H25NO2S/c1-11-7-12(10-16(2,3)9-11)17-13(8-15(18)19)14-5-4-6-20-14/h4-6,11-13,17H,7-10H2,1-3H3,(H,18,19)
InChIKeyOTIUOYFQEJBRNW-UHFFFAOYSA-N
XLogP4.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
CID 43727644
3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43787522
N-[(1S,5R)-3,3,5-trimethylcyclohexyl]thiophene-2-sulfonamide
CID 769116
methyl 3-(cyclopropylamino)-3-thiophen-2-ylpropanoate
CID 103439049
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
3-methyl-N-(1-thiophen-2-ylbutyl)cyclohexan-1-amine
CID 55194083
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid
CID 62842660
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
The IUPAC name of 3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid (CID 43727712) is 3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid.
What is the SMILES notation for 3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
The canonical SMILES for 3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid is CC1CC(NC(CC(=O)O)c2cccs2)CC(C)(C)C1.
What is the InChIKey of 3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
The InChIKey is OTIUOYFQEJBRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-11-7-12(10-16(2,3)9-11)17-13(8-15(18)19)14-5-4-6-20-14/h4-6,11-13,17H,7-10H2,1-3H3,(H,18,19).
What are the key properties of 3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid?
3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid has a molecular weight of 295.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-3-[(3,3,5-trimethylcyclohexyl)amino]propanoic acid is sourced from PubChem (CID 43727712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).