2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid

C23H30ClNO6Si — CID 67788729

IUPAC2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1[C@@H]1CCc2ccc(Cl)cc2C1=O
InChIInChI=1S/C23H30ClNO6Si/c1-12(31-32(5,6)23(2,3)4)17-18(25(20(17)27)21(28)22(29)30)15-10-8-13-7-9-14(24)11-16(13)19(15)26/h7,9,11-12,15,17-18H,8,10H2,1-6H3,(H,29,30)/t12-,15+,17-,18-/m1/s1
InChIKeyXWPNPPFIQCCMSC-UOAMXJAYSA-N
MW480.03 g/mol
LogP3.93
Rot. Bonds4

About 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid

2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid (PubChem CID 67788729) has the molecular formula C23H30ClNO6Si and a molecular weight of 480.03 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
PubChem CID67788729
Molecular FormulaC23H30ClNO6Si
Molecular Weight480.03 g/mol
Exact Mass479.15
IUPAC Name2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1[C@@H]1CCc2ccc(Cl)cc2C1=O
InChIInChI=1S/C23H30ClNO6Si/c1-12(31-32(5,6)23(2,3)4)17-18(25(20(17)27)21(28)22(29)30)15-10-8-13-7-9-14(24)11-16(13)19(15)26/h7,9,11-12,15,17-18H,8,10H2,1-6H3,(H,29,30)/t12-,15+,17-,18-/m1/s1
InChIKeyXWPNPPFIQCCMSC-UOAMXJAYSA-N
XLogP3.93
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid (CID 67788729) is 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1[C@@H]1CCc2ccc(Cl)cc2C1=O.
What is the InChIKey of 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid?
The InChIKey is XWPNPPFIQCCMSC-UOAMXJAYSA-N. The full InChI is InChI=1S/C23H30ClNO6Si/c1-12(31-32(5,6)23(2,3)4)17-18(25(20(17)27)21(28)22(29)30)15-10-8-13-7-9-14(24)11-16(13)19(15)26/h7,9,11-12,15,17-18H,8,10H2,1-6H3,(H,29,30)/t12-,15+,17-,18-/m1/s1.
What are the key properties of 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid?
2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid has a molecular weight of 480.03 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 67788729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).