2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid

C17H23NO3S2 — CID 120526686

IUPAC2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid
SMILESCc1ccc(SC2CCCC2)c(C(=O)NCCSCC(=O)O)c1
InChIInChI=1S/C17H23NO3S2/c1-12-6-7-15(23-13-4-2-3-5-13)14(10-12)17(21)18-8-9-22-11-16(19)20/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyASLDGXJEIRQMPJ-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.58
Rot. Bonds8

About 2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid

2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid (PubChem CID 120526686) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid
PubChem CID120526686
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid
SMILESCc1ccc(SC2CCCC2)c(C(=O)NCCSCC(=O)O)c1
InChIInChI=1S/C17H23NO3S2/c1-12-6-7-15(23-13-4-2-3-5-13)14(10-12)17(21)18-8-9-22-11-16(19)20/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyASLDGXJEIRQMPJ-UHFFFAOYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentylsulfanyl-N-(2-hydroxyethyl)-5-methylbenzamide
CID 75446106
4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]pentanoic acid
CID 120535030
2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]propanoic acid
CID 120523708
2-[4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]phenyl]acetic acid
CID 120537819
2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526481
N-(2-cyclopentylsulfanylethyl)-2-iodo-4-methylbenzamide
CID 100528576
2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242611
2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242602
2-[2-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 120526692
N-(2-cyclohexylsulfanylethyl)-2-(2,5-dimethylphenyl)acetamide
CID 46778333
2-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241754
N-(2-cyclopentyl-2-hydroxyethyl)-2,5-dimethylbenzamide
CID 111425732

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid (CID 120526686) is 2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid is Cc1ccc(SC2CCCC2)c(C(=O)NCCSCC(=O)O)c1.
What is the InChIKey of 2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is ASLDGXJEIRQMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-12-6-7-15(23-13-4-2-3-5-13)14(10-12)17(21)18-8-9-22-11-16(19)20/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 353.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).