(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H27N3O8S — CID 45271489

IUPAC(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C23H27N3O8S/c1-5-12(2)19(24-14(4)27)23(30)34-13(3)18-20(28)25-17(11-35-21(18)25)22(29)33-10-15-6-8-16(9-7-15)26(31)32/h6-9,11-13,18-19,21H,5,10H2,1-4H3,(H,24,27)/t12-,13+,18-,19-,21-/m0/s1
InChIKeyJSXKEUNMAPOCKO-WJTOGXPLSA-N
MW505.55 g/mol
LogP2.49
Rot. Bonds10

About (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 45271489) has the molecular formula C23H27N3O8S and a molecular weight of 505.55 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]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,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID45271489
Molecular FormulaC23H27N3O8S
Molecular Weight505.55 g/mol
Exact Mass505.15
IUPAC Name(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C23H27N3O8S/c1-5-12(2)19(24-14(4)27)23(30)34-13(3)18-20(28)25-17(11-35-21(18)25)22(29)33-10-15-6-8-16(9-7-15)26(31)32/h6-9,11-13,18-19,21H,5,10H2,1-4H3,(H,24,27)/t12-,13+,18-,19-,21-/m0/s1
InChIKeyJSXKEUNMAPOCKO-WJTOGXPLSA-N
XLogP2.49
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 52.49
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,3S)-2-acetamido-3-methylpentanoyl]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,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 45271489) is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]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,3S)-2-acetamido-3-methylpentanoyl]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,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[C@H](C)[C@H](NC(C)=O)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,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is JSXKEUNMAPOCKO-WJTOGXPLSA-N. The full InChI is InChI=1S/C23H27N3O8S/c1-5-12(2)19(24-14(4)27)23(30)34-13(3)18-20(28)25-17(11-35-21(18)25)22(29)33-10-15-6-8-16(9-7-15)26(31)32/h6-9,11-13,18-19,21H,5,10H2,1-4H3,(H,24,27)/t12-,13+,18-,19-,21-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-[(2S,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 2.49, 10 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,3S)-2-acetamido-3-methylpentanoyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 45271489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).