(5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C11H18N2O4S — CID 70444520

IUPAC(5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCCNCC1(C(=O)O)CN2C(=O)[C@H](CO)[C@H]2S1
InChIInChI=1S/C11H18N2O4S/c1-2-3-12-5-11(10(16)17)6-13-8(15)7(4-14)9(13)18-11/h7,9,12,14H,2-6H2,1H3,(H,16,17)/t7-,9+,11?/m0/s1
InChIKeyRSSVIROCJUCSFW-GZALTDKGSA-N
MW274.34 g/mol
LogP-0.67
Rot. Bonds6

About (5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70444520) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70444520
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCCNCC1(C(=O)O)CN2C(=O)[C@H](CO)[C@H]2S1
InChIInChI=1S/C11H18N2O4S/c1-2-3-12-5-11(10(16)17)6-13-8(15)7(4-14)9(13)18-11/h7,9,12,14H,2-6H2,1H3,(H,16,17)/t7-,9+,11?/m0/s1
InChIKeyRSSVIROCJUCSFW-GZALTDKGSA-N
XLogP-0.67
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-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 (5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70444520) is (5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CCCNCC1(C(=O)O)CN2C(=O)[C@H](CO)[C@H]2S1.
What is the InChIKey of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is RSSVIROCJUCSFW-GZALTDKGSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-2-3-12-5-11(10(16)17)6-13-8(15)7(4-14)9(13)18-11/h7,9,12,14H,2-6H2,1H3,(H,16,17)/t7-,9+,11?/m0/s1.
What are the key properties of (5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(hydroxymethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70444520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).