3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid

C15H19NO3S — CID 162672457

IUPAC3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid
SMILESNC(=O)C(SCc1cccc(C(=O)O)c1)C1CCCC1
InChIInChI=1S/C15H19NO3S/c16-14(17)13(11-5-1-2-6-11)20-9-10-4-3-7-12(8-10)15(18)19/h3-4,7-8,11,13H,1-2,5-6,9H2,(H2,16,17)(H,18,19)
InChIKeyGESQDTHRRHMMQM-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.66
Rot. Bonds6

About 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid

3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid (PubChem CID 162672457) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid
PubChem CID162672457
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid
SMILESNC(=O)C(SCc1cccc(C(=O)O)c1)C1CCCC1
InChIInChI=1S/C15H19NO3S/c16-14(17)13(11-5-1-2-6-11)20-9-10-4-3-7-12(8-10)15(18)19/h3-4,7-8,11,13H,1-2,5-6,9H2,(H2,16,17)(H,18,19)
InChIKeyGESQDTHRRHMMQM-UHFFFAOYSA-N
XLogP2.66
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid (CID 162672457) is 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid is NC(=O)C(SCc1cccc(C(=O)O)c1)C1CCCC1.
What is the InChIKey of 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid?
The InChIKey is GESQDTHRRHMMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c16-14(17)13(11-5-1-2-6-11)20-9-10-4-3-7-12(8-10)15(18)19/h3-4,7-8,11,13H,1-2,5-6,9H2,(H2,16,17)(H,18,19).
What are the key properties of 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid?
3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 162672457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).