tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H24N2O5S — CID 10905550

IUPACtert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(CO)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H24N2O5S/c1-20(2,3)27-19(26)16-13(10-23)11-28-18-15(17(25)22(16)18)21-14(24)9-12-7-5-4-6-8-12/h4-8,15,18,23H,9-11H2,1-3H3,(H,21,24)/t15-,18-/m1/s1
InChIKeyBMMCFRSRLQEPHE-CRAIPNDOSA-N
MW404.49 g/mol
LogP1.22
Rot. Bonds5

About tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10905550) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10905550
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nametert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(CO)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H24N2O5S/c1-20(2,3)27-19(26)16-13(10-23)11-28-18-15(17(25)22(16)18)21-14(24)9-12-7-5-4-6-8-12/h4-8,15,18,23H,9-11H2,1-3H3,(H,21,24)/t15-,18-/m1/s1
InChIKeyBMMCFRSRLQEPHE-CRAIPNDOSA-N
XLogP1.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10905550) is tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=C(CO)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12.
What is the InChIKey of tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BMMCFRSRLQEPHE-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-20(2,3)27-19(26)16-13(10-23)11-28-18-15(17(25)22(16)18)21-14(24)9-12-7-5-4-6-8-12/h4-8,15,18,23H,9-11H2,1-3H3,(H,21,24)/t15-,18-/m1/s1.
What are the key properties of tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10905550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).