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

C25H33NO8Si — CID 67788702

IUPAC2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-7-methoxycarbonyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
SMILESCOC(=O)c1ccc2c(c1)C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)C(=O)O)CC2
InChIInChI=1S/C25H33NO8Si/c1-13(34-35(6,7)25(2,3)4)18-19(26(21(18)28)22(29)23(30)31)16-11-10-14-8-9-15(24(32)33-5)12-17(14)20(16)27/h8-9,12-13,16,18-19H,10-11H2,1-7H3,(H,30,31)/t13-,16-,18-,19-/m1/s1
InChIKeySNMRKILAPDZVOE-ZQNRLITLSA-N
MW503.62 g/mol
LogP3.07
Rot. Bonds5

About 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-7-methoxycarbonyl-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-[(2R)-7-methoxycarbonyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid (PubChem CID 67788702) has the molecular formula C25H33NO8Si and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-7-methoxycarbonyl-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-[(2R)-7-methoxycarbonyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
PubChem CID67788702
Molecular FormulaC25H33NO8Si
Molecular Weight503.62 g/mol
Exact Mass503.20
IUPAC Name2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-7-methoxycarbonyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid
SMILESCOC(=O)c1ccc2c(c1)C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)C(=O)O)CC2
InChIInChI=1S/C25H33NO8Si/c1-13(34-35(6,7)25(2,3)4)18-19(26(21(18)28)22(29)23(30)31)16-11-10-14-8-9-15(24(32)33-5)12-17(14)20(16)27/h8-9,12-13,16,18-19H,10-11H2,1-7H3,(H,30,31)/t13-,16-,18-,19-/m1/s1
InChIKeySNMRKILAPDZVOE-ZQNRLITLSA-N
XLogP3.07
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2R)-7-methoxycarbonyl-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-[(2R)-7-methoxycarbonyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid (CID 67788702) is 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-7-methoxycarbonyl-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-[(2R)-7-methoxycarbonyl-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-[(2R)-7-methoxycarbonyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid is COC(=O)c1ccc2c(c1)C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)C(=O)O)CC2.
What is the InChIKey of 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-7-methoxycarbonyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid?
The InChIKey is SNMRKILAPDZVOE-ZQNRLITLSA-N. The full InChI is InChI=1S/C25H33NO8Si/c1-13(34-35(6,7)25(2,3)4)18-19(26(21(18)28)22(29)23(30)31)16-11-10-14-8-9-15(24(32)33-5)12-17(14)20(16)27/h8-9,12-13,16,18-19H,10-11H2,1-7H3,(H,30,31)/t13-,16-,18-,19-/m1/s1.
What are the key properties of 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-7-methoxycarbonyl-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-[(2R)-7-methoxycarbonyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid has a molecular weight of 503.62 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-7-methoxycarbonyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 67788702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).