(2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H15NO5S — CID 70525865

IUPAC(2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC(=O)CCS[C@H]1CC2CC(=O)N2[C@@H]1C(=O)O
InChIInChI=1S/C11H15NO5S/c1-17-9(14)2-3-18-7-4-6-5-8(13)12(6)10(7)11(15)16/h6-7,10H,2-5H2,1H3,(H,15,16)/t6?,7-,10-/m0/s1
InChIKeyIEPDYXQJJLWCPN-MXMVMAASSA-N
MW273.31 g/mol
LogP0.11
Rot. Bonds5

About (2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70525865) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70525865
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC(=O)CCS[C@H]1CC2CC(=O)N2[C@@H]1C(=O)O
InChIInChI=1S/C11H15NO5S/c1-17-9(14)2-3-18-7-4-6-5-8(13)12(6)10(7)11(15)16/h6-7,10H,2-5H2,1H3,(H,15,16)/t6?,7-,10-/m0/s1
InChIKeyIEPDYXQJJLWCPN-MXMVMAASSA-N
XLogP0.11
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70525865) is (2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC(=O)CCS[C@H]1CC2CC(=O)N2[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is IEPDYXQJJLWCPN-MXMVMAASSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-17-9(14)2-3-18-7-4-6-5-8(13)12(6)10(7)11(15)16/h6-7,10H,2-5H2,1H3,(H,15,16)/t6?,7-,10-/m0/s1.
What are the key properties of (2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70525865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).