4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid

C15H19NO3S — CID 162671961

IUPAC4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid
SMILESNC(=O)C(SCc1ccc(C(=O)O)cc1)C1CCCC1
InChIInChI=1S/C15H19NO3S/c16-14(17)13(11-3-1-2-4-11)20-9-10-5-7-12(8-6-10)15(18)19/h5-8,11,13H,1-4,9H2,(H2,16,17)(H,18,19)
InChIKeySWEYSNJEDBFUAZ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.66
Rot. Bonds6

About 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid

4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid (PubChem CID 162671961) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid
PubChem CID162671961
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid
SMILESNC(=O)C(SCc1ccc(C(=O)O)cc1)C1CCCC1
InChIInChI=1S/C15H19NO3S/c16-14(17)13(11-3-1-2-4-11)20-9-10-5-7-12(8-6-10)15(18)19/h5-8,11,13H,1-4,9H2,(H2,16,17)(H,18,19)
InChIKeySWEYSNJEDBFUAZ-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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Related Compounds

3-[2-Carbamoyl-2-(3-sulfanylpropyl)ethyl]benzoic acid
CID 11694647
4-(2-Amino-2-oxoethyl)benzoic acid
CID 23273690
2-[4-[(2-Amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]propanoic acid
CID 162654851
3-[(2-Amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 162672457
4-[(Cyclohexylthio)methyl]benzoic acid
CID 802197
Stk598682
CID 4097443
4-(1,3-Dithiolan-2-yl)benzoic acid
CID 2474270
4-[(Methylsulfanyl)methyl]benzoic acid
CID 2535031
2-[(2-Amino-2-oxoethyl)thio]benzoic acid
CID 900960
Methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate
CID 162649627
4-[(Ethylsulfanyl)methyl]benzoic acid
CID 28412560
4-(2-Carbamoylethyl)benzoic acid
CID 16640898

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid (CID 162671961) is 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid is NC(=O)C(SCc1ccc(C(=O)O)cc1)C1CCCC1.
What is the InChIKey of 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid?
The InChIKey is SWEYSNJEDBFUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c16-14(17)13(11-3-1-2-4-11)20-9-10-5-7-12(8-6-10)15(18)19/h5-8,11,13H,1-4,9H2,(H2,16,17)(H,18,19).
What are the key properties of 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid?
4-[(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 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 162671961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).