2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate

C12H20N2O4S — CID 70425109

IUPAC2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate
SMILESCC(N)C(=O)OCCC1CN2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C12H20N2O4S/c1-6(13)12(17)18-4-3-8-5-14-10(16)9(7(2)15)11(14)19-8/h6-9,11,15H,3-5,13H2,1-2H3/t6?,7-,8?,9+,11-/m1/s1
InChIKeyJNXUHLTWOPUIQB-HKTMFPPUSA-N
MW288.37 g/mol
LogP-0.45
Rot. Bonds5

About 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate

2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate (PubChem CID 70425109) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate.

Molecular Properties

Compound Name2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate
PubChem CID70425109
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate
SMILESCC(N)C(=O)OCCC1CN2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C12H20N2O4S/c1-6(13)12(17)18-4-3-8-5-14-10(16)9(7(2)15)11(14)19-8/h6-9,11,15H,3-5,13H2,1-2H3/t6?,7-,8?,9+,11-/m1/s1
InChIKeyJNXUHLTWOPUIQB-HKTMFPPUSA-N
XLogP-0.45
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate?
The IUPAC name of 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate (CID 70425109) is 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate.
What is the SMILES notation for 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate?
The canonical SMILES for 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate is CC(N)C(=O)OCCC1CN2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.
What is the InChIKey of 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate?
The InChIKey is JNXUHLTWOPUIQB-HKTMFPPUSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-6(13)12(17)18-4-3-8-5-14-10(16)9(7(2)15)11(14)19-8/h6-9,11,15H,3-5,13H2,1-2H3/t6?,7-,8?,9+,11-/m1/s1.
What are the key properties of 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate?
2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate has a molecular weight of 288.37 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminopropanoate is sourced from PubChem (CID 70425109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).