2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H22N2O7S — CID 70556369

IUPAC2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCOC(=O)OCCOC(=O)C1=CCS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H22N2O7S/c1-2-27-20(26)29-10-9-28-19(25)14-8-11-30-18-16(17(24)22(14)18)21-15(23)12-13-6-4-3-5-7-13/h3-8,16,18H,2,9-12H2,1H3,(H,21,23)/t16?,18-/m0/s1
InChIKeyUVBPQXDPHMUEMU-DAFXYXGESA-N
MW434.47 g/mol
LogP1.23
Rot. Bonds8

About 2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70556369) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70556369
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCOC(=O)OCCOC(=O)C1=CCS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H22N2O7S/c1-2-27-20(26)29-10-9-28-19(25)14-8-11-30-18-16(17(24)22(14)18)21-15(23)12-13-6-4-3-5-7-13/h3-8,16,18H,2,9-12H2,1H3,(H,21,23)/t16?,18-/m0/s1
InChIKeyUVBPQXDPHMUEMU-DAFXYXGESA-N
XLogP1.23
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424
(6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70537341
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139755044
methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70437999
phenyl 3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174956746
(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825567
benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 100916446
(3,5-dimethoxyphenyl)methyl (6S)-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54463447
trimethylsilyl (6S,7R)-3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22805891
2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139725822

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70556369) is 2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)OCCOC(=O)C1=CCS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12.
What is the InChIKey of 2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is UVBPQXDPHMUEMU-DAFXYXGESA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-2-27-20(26)29-10-9-28-19(25)14-8-11-30-18-16(17(24)22(14)18)21-15(23)12-13-6-4-3-5-7-13/h3-8,16,18H,2,9-12H2,1H3,(H,21,23)/t16?,18-/m0/s1.
What are the key properties of 2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70556369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).