1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid

C17H23NO3S — CID 118790500

IUPAC1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(C)cc(CSCC(=O)NC2(C(=O)O)CCCC2)c1
InChIInChI=1S/C17H23NO3S/c1-12-7-13(2)9-14(8-12)10-22-11-15(19)18-17(16(20)21)5-3-4-6-17/h7-9H,3-6,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPXBQWEPEAWPHFP-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.05
Rot. Bonds6

About 1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid

1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 118790500) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID118790500
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(C)cc(CSCC(=O)NC2(C(=O)O)CCCC2)c1
InChIInChI=1S/C17H23NO3S/c1-12-7-13(2)9-14(8-12)10-22-11-15(19)18-17(16(20)21)5-3-4-6-17/h7-9H,3-6,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPXBQWEPEAWPHFP-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid (CID 118790500) is 1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid is Cc1cc(C)cc(CSCC(=O)NC2(C(=O)O)CCCC2)c1.
What is the InChIKey of 1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is PXBQWEPEAWPHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-7-13(2)9-14(8-12)10-22-11-15(19)18-17(16(20)21)5-3-4-6-17/h7-9H,3-6,10-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118790500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).