S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate

C24H22N4O8S — CID 22852029

IUPACS-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate
SMILESO=C(NCCSC(=O)CC[C@H]1NC(=O)[C@@H]1N1C(=O)c2ccccc2C1=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N4O8S/c29-19(37-12-11-25-24(33)36-13-14-5-7-15(8-6-14)28(34)35)10-9-18-20(21(30)26-18)27-22(31)16-3-1-2-4-17(16)23(27)32/h1-8,18,20H,9-13H2,(H,25,33)(H,26,30)/t18-,20-/m1/s1
InChIKeyFWFRGFNWNJHYIK-UYAOXDASSA-N
MW526.53 g/mol
LogP2.02
Rot. Bonds10

About S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate

S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate (PubChem CID 22852029) has the molecular formula C24H22N4O8S and a molecular weight of 526.53 g/mol. Its IUPAC name is S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate.

Molecular Properties

Compound NameS-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate
PubChem CID22852029
Molecular FormulaC24H22N4O8S
Molecular Weight526.53 g/mol
Exact Mass526.12
IUPAC NameS-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate
SMILESO=C(NCCSC(=O)CC[C@H]1NC(=O)[C@@H]1N1C(=O)c2ccccc2C1=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N4O8S/c29-19(37-12-11-25-24(33)36-13-14-5-7-15(8-6-14)28(34)35)10-9-18-20(21(30)26-18)27-22(31)16-3-1-2-4-17(16)23(27)32/h1-8,18,20H,9-13H2,(H,25,33)(H,26,30)/t18-,20-/m1/s1
InChIKeyFWFRGFNWNJHYIK-UYAOXDASSA-N
XLogP2.02
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate?
The IUPAC name of S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate (CID 22852029) is S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate.
What is the SMILES notation for S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate?
The canonical SMILES for S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate is O=C(NCCSC(=O)CC[C@H]1NC(=O)[C@@H]1N1C(=O)c2ccccc2C1=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate?
The InChIKey is FWFRGFNWNJHYIK-UYAOXDASSA-N. The full InChI is InChI=1S/C24H22N4O8S/c29-19(37-12-11-25-24(33)36-13-14-5-7-15(8-6-14)28(34)35)10-9-18-20(21(30)26-18)27-22(31)16-3-1-2-4-17(16)23(27)32/h1-8,18,20H,9-13H2,(H,25,33)(H,26,30)/t18-,20-/m1/s1.
What are the key properties of S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate?
S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate has a molecular weight of 526.53 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate is sourced from PubChem (CID 22852029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).