(5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C10H14N2O3S — CID 22816248

IUPAC(5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNCCCCC1=C(C(=O)O)N2C(=O)C[C@@H]2S1
InChIInChI=1S/C10H14N2O3S/c11-4-2-1-3-6-9(10(14)15)12-7(13)5-8(12)16-6/h8H,1-5,11H2,(H,14,15)/t8-/m0/s1
InChIKeyWHPYIMIMTZPIQO-QMMMGPOBSA-N
MW242.30 g/mol
LogP0.72
Rot. Bonds5

About (5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22816248) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is (5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22816248
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name(5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNCCCCC1=C(C(=O)O)N2C(=O)C[C@@H]2S1
InChIInChI=1S/C10H14N2O3S/c11-4-2-1-3-6-9(10(14)15)12-7(13)5-8(12)16-6/h8H,1-5,11H2,(H,14,15)/t8-/m0/s1
InChIKeyWHPYIMIMTZPIQO-QMMMGPOBSA-N
XLogP0.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.72
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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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22816248) is (5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is NCCCCC1=C(C(=O)O)N2C(=O)C[C@@H]2S1.
What is the InChIKey of (5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WHPYIMIMTZPIQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N2O3S/c11-4-2-1-3-6-9(10(14)15)12-7(13)5-8(12)16-6/h8H,1-5,11H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22816248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).