2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid

C17H21NO4S — CID 13298946

IUPAC2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid
SMILESCC(=O)Sc1c(C)cccc1C(=O)N(CC(=O)O)C1CCCC1
InChIInChI=1S/C17H21NO4S/c1-11-6-5-9-14(16(11)23-12(2)19)17(22)18(10-15(20)21)13-7-3-4-8-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,20,21)
InChIKeySGVJNRCFDZISGX-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.10
Rot. Bonds5

About 2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid

2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid (PubChem CID 13298946) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid
PubChem CID13298946
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid
SMILESCC(=O)Sc1c(C)cccc1C(=O)N(CC(=O)O)C1CCCC1
InChIInChI=1S/C17H21NO4S/c1-11-6-5-9-14(16(11)23-12(2)19)17(22)18(10-15(20)21)13-7-3-4-8-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,20,21)
InChIKeySGVJNRCFDZISGX-UHFFFAOYSA-N
XLogP3.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid?
The IUPAC name of 2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid (CID 13298946) is 2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid.
What is the SMILES notation for 2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid?
The canonical SMILES for 2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid is CC(=O)Sc1c(C)cccc1C(=O)N(CC(=O)O)C1CCCC1.
What is the InChIKey of 2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid?
The InChIKey is SGVJNRCFDZISGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-11-6-5-9-14(16(11)23-12(2)19)17(22)18(10-15(20)21)13-7-3-4-8-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid?
2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid has a molecular weight of 335.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetylsulfanyl-3-methylbenzoyl)-cyclopentylamino]acetic acid is sourced from PubChem (CID 13298946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).