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

C14H20BNO3S — CID 162674251

IUPAC[3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid
SMILESNC(=O)C(SCc1cccc(B(O)O)c1)C1CCCC1
InChIInChI=1S/C14H20BNO3S/c16-14(17)13(11-5-1-2-6-11)20-9-10-4-3-7-12(8-10)15(18)19/h3-4,7-8,11,13,18-19H,1-2,5-6,9H2,(H2,16,17)
InChIKeySXFPJTBHLUZKRG-UHFFFAOYSA-N
MW293.20 g/mol
LogP0.64
Rot. Bonds6

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

[3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 162674251) has the molecular formula C14H20BNO3S and a molecular weight of 293.20 g/mol. Its IUPAC name is [3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid
PubChem CID162674251
Molecular FormulaC14H20BNO3S
Molecular Weight293.20 g/mol
Exact Mass293.13
IUPAC Name[3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid
SMILESNC(=O)C(SCc1cccc(B(O)O)c1)C1CCCC1
InChIInChI=1S/C14H20BNO3S/c16-14(17)13(11-5-1-2-6-11)20-9-10-4-3-7-12(8-10)15(18)19/h3-4,7-8,11,13,18-19H,1-2,5-6,9H2,(H2,16,17)
InChIKeySXFPJTBHLUZKRG-UHFFFAOYSA-N
XLogP0.64
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid (CID 162674251) is [3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid is NC(=O)C(SCc1cccc(B(O)O)c1)C1CCCC1.
What is the InChIKey of [3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is SXFPJTBHLUZKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO3S/c16-14(17)13(11-5-1-2-6-11)20-9-10-4-3-7-12(8-10)15(18)19/h3-4,7-8,11,13,18-19H,1-2,5-6,9H2,(H2,16,17).
What are the key properties of [3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid?
[3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 293.20 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 162674251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).