2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid

C16H21NO4S — CID 119217418

IUPAC2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid
SMILESCOc1ccc(SCCC(=O)NC2(CC(=O)O)CCC2)cc1
InChIInChI=1S/C16H21NO4S/c1-21-12-3-5-13(6-4-12)22-10-7-14(18)17-16(8-2-9-16)11-15(19)20/h3-6H,2,7-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyNYWQXPBMWMIDNA-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.69
Rot. Bonds8

About 2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid

2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid (PubChem CID 119217418) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid
PubChem CID119217418
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid
SMILESCOc1ccc(SCCC(=O)NC2(CC(=O)O)CCC2)cc1
InChIInChI=1S/C16H21NO4S/c1-21-12-3-5-13(6-4-12)22-10-7-14(18)17-16(8-2-9-16)11-15(19)20/h3-6H,2,7-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyNYWQXPBMWMIDNA-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid
CID 119217217
N-[1-(hydroxymethyl)cyclobutyl]-3-(4-methoxyphenoxy)propanamide
CID 115878186
2-[1-[(4-methoxybenzoyl)amino]cyclopentyl]acetic acid
CID 64670427
N-[1-(hydroxymethyl)cyclopropyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 113344707
N-[1-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenoxy)propanamide
CID 62519503
2-[1-[4-(4-fluorophenoxy)butanoylamino]cyclobutyl]acetic acid
CID 119217835
3-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 62520950
1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
CID 81157954
2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid
CID 115730896
2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid
CID 64671361
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
2-[1-[[2-(4-ethoxyphenoxy)acetyl]amino]cyclobutyl]acetic acid
CID 119217956

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid (CID 119217418) is 2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid is COc1ccc(SCCC(=O)NC2(CC(=O)O)CCC2)cc1.
What is the InChIKey of 2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid?
The InChIKey is NYWQXPBMWMIDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-21-12-3-5-13(6-4-12)22-10-7-14(18)17-16(8-2-9-16)11-15(19)20/h3-6H,2,7-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid?
2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid has a molecular weight of 323.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 119217418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).