2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid

C15H19NO3S — CID 120526278

IUPAC2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCC1(C(=O)Nc2cccc(CSCC(=O)O)c2)CCC1
InChIInChI=1S/C15H19NO3S/c1-15(6-3-7-15)14(19)16-12-5-2-4-11(8-12)9-20-10-13(17)18/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,16,19)(H,17,18)
InChIKeyZTKCCTRUITYDBY-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.13
Rot. Bonds6

About 2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 120526278) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
PubChem CID120526278
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCC1(C(=O)Nc2cccc(CSCC(=O)O)c2)CCC1
InChIInChI=1S/C15H19NO3S/c1-15(6-3-7-15)14(19)16-12-5-2-4-11(8-12)9-20-10-13(17)18/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,16,19)(H,17,18)
InChIKeyZTKCCTRUITYDBY-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240738
methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119318856
2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526262
2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240884
2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240518
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240560
2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 120687584
2-[3-[(1-ethylcyclopropanecarbonyl)amino]phenyl]acetic acid
CID 119351811

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid (CID 120526278) is 2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid is CC1(C(=O)Nc2cccc(CSCC(=O)O)c2)CCC1.
What is the InChIKey of 2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is ZTKCCTRUITYDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(6-3-7-15)14(19)16-12-5-2-4-11(8-12)9-20-10-13(17)18/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 293.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 120526278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).