(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

C22H25N3O8S — CID 45270663

IUPAC(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
SMILESCC(=O)N[C@H](C(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12)C(C)C
InChIInChI=1S/C22H25N3O8S/c1-11(2)18(23-13(4)26)22(29)33-12(3)17-19(27)24-16(10-34-20(17)24)21(28)32-9-14-5-7-15(8-6-14)25(30)31/h5-8,10-12,17-18,20H,9H2,1-4H3,(H,23,26)/t12-,17+,18+,20+/m1/s1
InChIKeyFOIWDPAORXKSGE-UKBILQQUSA-N
MW491.52 g/mol
LogP2.10
Rot. Bonds9

About (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

(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 (PubChem CID 45270663) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45270663
Molecular FormulaC22H25N3O8S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Name(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
SMILESCC(=O)N[C@H](C(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12)C(C)C
InChIInChI=1S/C22H25N3O8S/c1-11(2)18(23-13(4)26)22(29)33-12(3)17-19(27)24-16(10-34-20(17)24)21(28)32-9-14-5-7-15(8-6-14)25(30)31/h5-8,10-12,17-18,20H,9H2,1-4H3,(H,23,26)/t12-,17+,18+,20+/m1/s1
InChIKeyFOIWDPAORXKSGE-UKBILQQUSA-N
XLogP2.10
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.10
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-[(2S)-2-acetamido-3-methylbutanoyl]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-acetamido-3-methylbutanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 45270663) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N[C@H](C(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12)C(C)C.
What is the InChIKey of (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?
The InChIKey is FOIWDPAORXKSGE-UKBILQQUSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-11(2)18(23-13(4)26)22(29)33-12(3)17-19(27)24-16(10-34-20(17)24)21(28)32-9-14-5-7-15(8-6-14)25(30)31/h5-8,10-12,17-18,20H,9H2,1-4H3,(H,23,26)/t12-,17+,18+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.52 g/mol, XLogP of 2.10, 9 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-acetamido-3-methylbutanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 45270663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).