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

C12H20N2O4S — CID 70444683

IUPAC(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCCNCC1(C(=O)O)CN2C(=O)[C@H](C(C)O)[C@H]2S1
InChIInChI=1S/C12H20N2O4S/c1-3-4-13-5-12(11(17)18)6-14-9(16)8(7(2)15)10(14)19-12/h7-8,10,13,15H,3-6H2,1-2H3,(H,17,18)/t7?,8-,10+,12?/m0/s1
InChIKeyWDGFFDGCAWNXAT-QCAPBZRYSA-N
MW288.37 g/mol
LogP-0.28
Rot. Bonds6

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

(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70444683) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70444683
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCCNCC1(C(=O)O)CN2C(=O)[C@H](C(C)O)[C@H]2S1
InChIInChI=1S/C12H20N2O4S/c1-3-4-13-5-12(11(17)18)6-14-9(16)8(7(2)15)10(14)19-12/h7-8,10,13,15H,3-6H2,1-2H3,(H,17,18)/t7?,8-,10+,12?/m0/s1
InChIKeyWDGFFDGCAWNXAT-QCAPBZRYSA-N
XLogP-0.28
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70444683) is (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CCCNCC1(C(=O)O)CN2C(=O)[C@H](C(C)O)[C@H]2S1.
What is the InChIKey of (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is WDGFFDGCAWNXAT-QCAPBZRYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-3-4-13-5-12(11(17)18)6-14-9(16)8(7(2)15)10(14)19-12/h7-8,10,13,15H,3-6H2,1-2H3,(H,17,18)/t7?,8-,10+,12?/m0/s1.
What are the key properties of (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(propylaminomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70444683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).