[(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H23N2O7PS — CID 88660612

IUPAC[(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(COc1ccccc1)NOC(=O)C1=C(OP(=O)(c2ccccc2)c2ccccc2)CS[C@H]2CC(=O)N12
InChIInChI=1S/C27H23N2O7PS/c30-23(17-34-19-10-4-1-5-11-19)28-35-27(32)26-22(18-38-25-16-24(31)29(25)26)36-37(33,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,25H,16-18H2,(H,28,30)/t25-/m0/s1
InChIKeyVYGQXCSNKCIJIZ-VWLOTQADSA-N
MW550.53 g/mol
LogP3.10
Rot. Bonds8

About [(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88660612) has the molecular formula C27H23N2O7PS and a molecular weight of 550.53 g/mol. Its IUPAC name is [(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name[(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88660612
Molecular FormulaC27H23N2O7PS
Molecular Weight550.53 g/mol
Exact Mass550.10
IUPAC Name[(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(COc1ccccc1)NOC(=O)C1=C(OP(=O)(c2ccccc2)c2ccccc2)CS[C@H]2CC(=O)N12
InChIInChI=1S/C27H23N2O7PS/c30-23(17-34-19-10-4-1-5-11-19)28-35-27(32)26-22(18-38-25-16-24(31)29(25)26)36-37(33,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,25H,16-18H2,(H,28,30)/t25-/m0/s1
InChIKeyVYGQXCSNKCIJIZ-VWLOTQADSA-N
XLogP3.10
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide
CID 70522482
benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154422763
methyl (6S,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54394615
N-(1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl)-2-phenoxyacetamide
CID 78199659
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54263244
N-[2-(hydrazinecarbonyl)phenyl]-2-phenoxyacetamide
CID 10613129
N-(4-oxocyclohexyl)-2-phenoxyacetamide
CID 43652791
3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454
(6S,7R)-3-benzylsulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70566102
N-(3-amino-3-sulfanylidenepropyl)-2-phenoxyacetamide
CID 62666698
benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54721855

Frequently Asked Questions

What is the IUPAC name of [(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of [(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88660612) is [(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for [(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for [(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(COc1ccccc1)NOC(=O)C1=C(OP(=O)(c2ccccc2)c2ccccc2)CS[C@H]2CC(=O)N12.
What is the InChIKey of [(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is VYGQXCSNKCIJIZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23N2O7PS/c30-23(17-34-19-10-4-1-5-11-19)28-35-27(32)26-22(18-38-25-16-24(31)29(25)26)36-37(33,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,25H,16-18H2,(H,28,30)/t25-/m0/s1.
What are the key properties of [(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
[(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 550.53 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-phenoxyacetyl)amino] (6S)-3-diphenylphosphoryloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88660612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).