2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid

C14H19NO3S — CID 81164192

IUPAC2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)CCc2cccs2)CCC1
InChIInChI=1S/C14H19NO3S/c16-12(5-4-11-3-1-8-19-11)15-10-14(6-2-7-14)9-13(17)18/h1,3,8H,2,4-7,9-10H2,(H,15,16)(H,17,18)
InChIKeyNSWVMVAHGDNEMT-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.44
Rot. Bonds7

About 2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid

2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid (PubChem CID 81164192) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid
PubChem CID81164192
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)CCc2cccs2)CCC1
InChIInChI=1S/C14H19NO3S/c16-12(5-4-11-3-1-8-19-11)15-10-14(6-2-7-14)9-13(17)18/h1,3,8H,2,4-7,9-10H2,(H,15,16)(H,17,18)
InChIKeyNSWVMVAHGDNEMT-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[3-(3-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
CID 115341623
2-[1-[[3-(2-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
CID 107273261
2-[1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
CID 115341622
2-[1-[(3-aminopropanoylamino)methyl]cyclobutyl]acetic acid
CID 81161274
N-[[1-(methylaminomethyl)cyclopropyl]methyl]-4-thiophen-2-ylbutanamide
CID 115271547
N-[(1-hydroxycyclopentyl)methyl]-6-thiophen-2-ylhexanamide
CID 111333038
N-[[1-(bromomethyl)cyclopentyl]methyl]-2-thiophen-2-ylacetamide
CID 115364188
2-[1-(2-thiophen-2-ylethoxymethyl)cyclopropyl]acetic acid
CID 65497413
5-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 62031946
1-[[(2-thiophen-2-ylacetyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361995
2-[1-[[[2-(2-hydroxyphenoxy)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81164815
1-(1-hydroxycyclohexyl)-3-thiophen-2-ylpropan-1-one
CID 103449732

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid (CID 81164192) is 2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNC(=O)CCc2cccs2)CCC1.
What is the InChIKey of 2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid?
The InChIKey is NSWVMVAHGDNEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-12(5-4-11-3-1-8-19-11)15-10-14(6-2-7-14)9-13(17)18/h1,3,8H,2,4-7,9-10H2,(H,15,16)(H,17,18).
What are the key properties of 2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid?
2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid has a molecular weight of 281.38 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-thiophen-2-ylpropanoylamino)methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81164192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).