(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C19H19N3O8S — CID 45268106

IUPAC(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)NCC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C19H19N3O8S/c1-10(30-15(24)7-20-11(2)23)16-17(25)21-14(9-31-18(16)21)19(26)29-8-12-3-5-13(6-4-12)22(27)28/h3-6,9-10,16,18H,7-8H2,1-2H3,(H,20,23)/t10-,16+,18+/m1/s1
InChIKeyVOWQOZHXRVMDBT-KAWXRDEMSA-N
MW449.44 g/mol
LogP1.08
Rot. Bonds8

About (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 45268106) has the molecular formula C19H19N3O8S and a molecular weight of 449.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID45268106
Molecular FormulaC19H19N3O8S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)NCC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C19H19N3O8S/c1-10(30-15(24)7-20-11(2)23)16-17(25)21-14(9-31-18(16)21)19(26)29-8-12-3-5-13(6-4-12)22(27)28/h3-6,9-10,16,18H,7-8H2,1-2H3,(H,20,23)/t10-,16+,18+/m1/s1
InChIKeyVOWQOZHXRVMDBT-KAWXRDEMSA-N
XLogP1.08
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 45268106) is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)NCC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is VOWQOZHXRVMDBT-KAWXRDEMSA-N. The full InChI is InChI=1S/C19H19N3O8S/c1-10(30-15(24)7-20-11(2)23)16-17(25)21-14(9-31-18(16)21)19(26)29-8-12-3-5-13(6-4-12)22(27)28/h3-6,9-10,16,18H,7-8H2,1-2H3,(H,20,23)/t10-,16+,18+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 449.44 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-acetamidoacetyl)oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 45268106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).