[(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate

C19H27BrN2O4Si — CID 154411034

IUPAC[(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate
SMILESCCCCN1C(=O)[C@@](NC(=O)C(Br)c2ccccc2)([SiH](C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C19H27BrN2O4Si/c1-5-6-12-22-17(25)19(27(3)4,18(22)26-13(2)23)21-16(24)15(20)14-10-8-7-9-11-14/h7-11,15,18,27H,5-6,12H2,1-4H3,(H,21,24)/t15?,18-,19+/m0/s1
InChIKeyPTNHYIHZAHSIJP-AOWWOYQVSA-N
MW455.43 g/mol
LogP2.54
Rot. Bonds8

About [(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate

[(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate (PubChem CID 154411034) has the molecular formula C19H27BrN2O4Si and a molecular weight of 455.43 g/mol. Its IUPAC name is [(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate
PubChem CID154411034
Molecular FormulaC19H27BrN2O4Si
Molecular Weight455.43 g/mol
Exact Mass454.09
IUPAC Name[(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate
SMILESCCCCN1C(=O)[C@@](NC(=O)C(Br)c2ccccc2)([SiH](C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C19H27BrN2O4Si/c1-5-6-12-22-17(25)19(27(3)4,18(22)26-13(2)23)21-16(24)15(20)14-10-8-7-9-11-14/h7-11,15,18,27H,5-6,12H2,1-4H3,(H,21,24)/t15?,18-,19+/m0/s1
InChIKeyPTNHYIHZAHSIJP-AOWWOYQVSA-N
XLogP2.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate (CID 154411034) is [(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate is CCCCN1C(=O)[C@@](NC(=O)C(Br)c2ccccc2)([SiH](C)C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate?
The InChIKey is PTNHYIHZAHSIJP-AOWWOYQVSA-N. The full InChI is InChI=1S/C19H27BrN2O4Si/c1-5-6-12-22-17(25)19(27(3)4,18(22)26-13(2)23)21-16(24)15(20)14-10-8-7-9-11-14/h7-11,15,18,27H,5-6,12H2,1-4H3,(H,21,24)/t15?,18-,19+/m0/s1.
What are the key properties of [(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate?
[(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate has a molecular weight of 455.43 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 154411034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).