2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid

C18H25NO3S — CID 120526262

IUPAC2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCC(C)(C(=O)Nc1cccc(CSCC(=O)O)c1)C1CCCC1
InChIInChI=1S/C18H25NO3S/c1-18(2,14-7-3-4-8-14)17(22)19-15-9-5-6-13(10-15)11-23-12-16(20)21/h5-6,9-10,14H,3-4,7-8,11-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyZLCNYGZRUQHMFQ-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.16
Rot. Bonds7

About 2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 120526262) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
PubChem CID120526262
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCC(C)(C(=O)Nc1cccc(CSCC(=O)O)c1)C1CCCC1
InChIInChI=1S/C18H25NO3S/c1-18(2,14-7-3-4-8-14)17(22)19-15-9-5-6-13(10-15)11-23-12-16(20)21/h5-6,9-10,14H,3-4,7-8,11-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyZLCNYGZRUQHMFQ-UHFFFAOYSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid with MolForge

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Related Compounds

3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
CID 120538121
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240743
2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 120687584
2-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240650
2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid
CID 120526257
2-[[3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240871
2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240884
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240713

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid (CID 120526262) is 2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid is CC(C)(C(=O)Nc1cccc(CSCC(=O)O)c1)C1CCCC1.
What is the InChIKey of 2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is ZLCNYGZRUQHMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-18(2,14-7-3-4-8-14)17(22)19-15-9-5-6-13(10-15)11-23-12-16(20)21/h5-6,9-10,14H,3-4,7-8,11-12H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 335.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 120526262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).