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

C11H18N2O4S — CID 70433041

IUPAC2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminoacetate
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(CCOC(=O)CN)S[C@H]12
InChIInChI=1S/C11H18N2O4S/c1-6(14)9-10(16)13-5-7(18-11(9)13)2-3-17-8(15)4-12/h6-7,9,11,14H,2-5,12H2,1H3/t6-,7?,9+,11-/m1/s1
InChIKeyROQRAHQOVHVADA-BUAOBOIDSA-N
MW274.34 g/mol
LogP-0.84
Rot. Bonds5

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

2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminoacetate (PubChem CID 70433041) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 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-aminoacetate.

Molecular Properties

Compound Name2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminoacetate
PubChem CID70433041
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminoacetate
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(CCOC(=O)CN)S[C@H]12
InChIInChI=1S/C11H18N2O4S/c1-6(14)9-10(16)13-5-7(18-11(9)13)2-3-17-8(15)4-12/h6-7,9,11,14H,2-5,12H2,1H3/t6-,7?,9+,11-/m1/s1
InChIKeyROQRAHQOVHVADA-BUAOBOIDSA-N
XLogP-0.84
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.84
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-aminoacetate?
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-aminoacetate (CID 70433041) is 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminoacetate.
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-aminoacetate?
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-aminoacetate is C[C@@H](O)[C@H]1C(=O)N2CC(CCOC(=O)CN)S[C@H]12.
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-aminoacetate?
The InChIKey is ROQRAHQOVHVADA-BUAOBOIDSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-6(14)9-10(16)13-5-7(18-11(9)13)2-3-17-8(15)4-12/h6-7,9,11,14H,2-5,12H2,1H3/t6-,7?,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-aminoacetate?
2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl 2-aminoacetate has a molecular weight of 274.34 g/mol, XLogP of -0.84, 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-aminoacetate is sourced from PubChem (CID 70433041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).