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

C23H31NO6Si — CID 67789379

IUPAC2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-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]1CCc2ccccc2C1=O
InChIInChI=1S/C23H31NO6Si/c1-13(30-31(5,6)23(2,3)4)17-18(24(20(17)26)21(27)22(28)29)16-12-11-14-9-7-8-10-15(14)19(16)25/h7-10,13,16-18H,11-12H2,1-6H3,(H,28,29)/t13-,16-,17-,18-/m1/s1
InChIKeyXUCTZBIXPPWDEQ-BNEJOLLZSA-N
MW445.59 g/mol
LogP3.28
Rot. Bonds4

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

2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid (PubChem CID 67789379) has the molecular formula C23H31NO6Si and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid
PubChem CID67789379
Molecular FormulaC23H31NO6Si
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-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]1CCc2ccccc2C1=O
InChIInChI=1S/C23H31NO6Si/c1-13(30-31(5,6)23(2,3)4)17-18(24(20(17)26)21(27)22(28)29)16-12-11-14-9-7-8-10-15(14)19(16)25/h7-10,13,16-18H,11-12H2,1-6H3,(H,28,29)/t13-,16-,17-,18-/m1/s1
InChIKeyXUCTZBIXPPWDEQ-BNEJOLLZSA-N
XLogP3.28
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.28
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-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid (CID 67789379) is 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-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]1CCc2ccccc2C1=O.
What is the InChIKey of 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid?
The InChIKey is XUCTZBIXPPWDEQ-BNEJOLLZSA-N. The full InChI is InChI=1S/C23H31NO6Si/c1-13(30-31(5,6)23(2,3)4)17-18(24(20(17)26)21(27)22(28)29)16-12-11-14-9-7-8-10-15(14)19(16)25/h7-10,13,16-18H,11-12H2,1-6H3,(H,28,29)/t13-,16-,17-,18-/m1/s1.
What are the key properties of 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid?
2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid has a molecular weight of 445.59 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 67789379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).