1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid

C16H21NO3S — CID 115432933

IUPAC1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESCSCc1ccc(C(=O)NCC2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C16H21NO3S/c1-21-10-12-4-6-13(7-5-12)14(18)17-11-16(15(19)20)8-2-3-9-16/h4-7H,2-3,8-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyWQLYBNBCZRHOHJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.92
Rot. Bonds6

About 1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid

1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 115432933) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID115432933
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESCSCc1ccc(C(=O)NCC2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C16H21NO3S/c1-21-10-12-4-6-13(7-5-12)14(18)17-11-16(15(19)20)8-2-3-9-16/h4-7H,2-3,8-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyWQLYBNBCZRHOHJ-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(4-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369298
1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115435645
1-[[[4-(aminomethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433634
1-[[4-(methylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 43351099
1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543837
1-[[(4-butylbenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445142
1-[[(4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445281
1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449901
1-[[[4-(methylsulfamoyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543852
1-[[[4-(trifluoromethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369259
1-[[(3-fluoro-4-methylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81368916
1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107728192

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid (CID 115432933) is 1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid is CSCc1ccc(C(=O)NCC2(C(=O)O)CCCC2)cc1.
What is the InChIKey of 1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is WQLYBNBCZRHOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-21-10-12-4-6-13(7-5-12)14(18)17-11-16(15(19)20)8-2-3-9-16/h4-7H,2-3,8-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid?
1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 307.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115432933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).