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

C20H21N3O8S — CID 45272394

IUPAC(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S)-2-acetamidopropanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C20H21N3O8S/c1-10(21-12(3)24)19(26)31-11(2)16-17(25)22-15(9-32-18(16)22)20(27)30-8-13-4-6-14(7-5-13)23(28)29/h4-7,9-11,16,18H,8H2,1-3H3,(H,21,24)/t10-,11+,16-,18-/m0/s1
InChIKeyIXUJDIQEAUXCJP-YYNKCLGXSA-N
MW463.47 g/mol
LogP1.47
Rot. Bonds8

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

(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S)-2-acetamidopropanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 45272394) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S)-2-acetamidopropanoyl]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-[(2S)-2-acetamidopropanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID45272394
Molecular FormulaC20H21N3O8S
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC Name(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S)-2-acetamidopropanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C20H21N3O8S/c1-10(21-12(3)24)19(26)31-11(2)16-17(25)22-15(9-32-18(16)22)20(27)30-8-13-4-6-14(7-5-13)23(28)29/h4-7,9-11,16,18H,8H2,1-3H3,(H,21,24)/t10-,11+,16-,18-/m0/s1
InChIKeyIXUJDIQEAUXCJP-YYNKCLGXSA-N
XLogP1.47
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 51.47
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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Related Compounds

4-Nitrobenzyl 3-methyl-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 3157416
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-butanoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45267249
(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
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45269831
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45269832
(4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-propanoyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45269845
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(3-methylbutanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45270608
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45270662
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S)-2-acetamido-3-methylbutanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45270663
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-acetyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45270671
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methylpropanoyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45271431
(4-nitrophenyl)methyl (5S,6S)-7-oxo-6-[(1R)-1-(propan-2-ylcarbamoyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45271432

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S)-2-acetamidopropanoyl]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-[(2S)-2-acetamidopropanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 45272394) is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S)-2-acetamidopropanoyl]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-[(2S)-2-acetamidopropanoyl]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-[(2S)-2-acetamidopropanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)N[C@@H](C)C(=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-[(2S)-2-acetamidopropanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is IXUJDIQEAUXCJP-YYNKCLGXSA-N. The full InChI is InChI=1S/C20H21N3O8S/c1-10(21-12(3)24)19(26)31-11(2)16-17(25)22-15(9-32-18(16)22)20(27)30-8-13-4-6-14(7-5-13)23(28)29/h4-7,9-11,16,18H,8H2,1-3H3,(H,21,24)/t10-,11+,16-,18-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S)-2-acetamidopropanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S)-2-acetamidopropanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 463.47 g/mol, XLogP of 1.47, 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-[(2S)-2-acetamidopropanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 45272394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).