[(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate

C26H25N3O6S — CID 18392493

IUPAC[(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H25N3O6S/c1-17(30)35-26-23(25(32)28-26)27-24(31)22(16-19-11-12-20-9-5-6-10-21(20)15-19)29-36(33,34)14-13-18-7-3-2-4-8-18/h2-15,22-23,26,29H,16H2,1H3,(H,27,31)(H,28,32)/b14-13+/t22-,23+,26-/m0/s1
InChIKeyUUZXRUBRCJRJPO-INGQFYASSA-N
MW507.57 g/mol
LogP1.85
Rot. Bonds9

About [(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate

[(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate (PubChem CID 18392493) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate
PubChem CID18392493
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name[(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H25N3O6S/c1-17(30)35-26-23(25(32)28-26)27-24(31)22(16-19-11-12-20-9-5-6-10-21(20)15-19)29-36(33,34)14-13-18-7-3-2-4-8-18/h2-15,22-23,26,29H,16H2,1H3,(H,27,31)(H,28,32)/b14-13+/t22-,23+,26-/m0/s1
InChIKeyUUZXRUBRCJRJPO-INGQFYASSA-N
XLogP1.85
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate (CID 18392493) is [(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate is CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of [(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
The InChIKey is UUZXRUBRCJRJPO-INGQFYASSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-17(30)35-26-23(25(32)28-26)27-24(31)22(16-19-11-12-20-9-5-6-10-21(20)15-19)29-36(33,34)14-13-18-7-3-2-4-8-18/h2-15,22-23,26,29H,16H2,1H3,(H,27,31)(H,28,32)/b14-13+/t22-,23+,26-/m0/s1.
What are the key properties of [(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate?
[(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate has a molecular weight of 507.57 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[(2S)-3-naphthalen-2-yl-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoyl]amino]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 18392493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).