benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate

C26H43NO4Si — CID 102123620

IUPACbenzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate
SMILESCC[C@H](C)[C@H]1[C@H](O[C@@H](CC(C)C)C(=O)OCc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43NO4Si/c1-10-19(4)22-23(24(28)27(22)32(8,9)26(5,6)7)31-21(16-18(2)3)25(29)30-17-20-14-12-11-13-15-20/h11-15,18-19,21-23H,10,16-17H2,1-9H3/t19-,21-,22-,23-/m0/s1
InChIKeyKIJHVGRWSSJNRP-UDIDDNNKSA-N
MW461.72 g/mol
LogP5.79
Rot. Bonds10

About benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate

benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate (PubChem CID 102123620) has the molecular formula C26H43NO4Si and a molecular weight of 461.72 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate
PubChem CID102123620
Molecular FormulaC26H43NO4Si
Molecular Weight461.72 g/mol
Exact Mass461.30
IUPAC Namebenzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate
SMILESCC[C@H](C)[C@H]1[C@H](O[C@@H](CC(C)C)C(=O)OCc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43NO4Si/c1-10-19(4)22-23(24(28)27(22)32(8,9)26(5,6)7)31-21(16-18(2)3)25(29)30-17-20-14-12-11-13-15-20/h11-15,18-19,21-23H,10,16-17H2,1-9H3/t19-,21-,22-,23-/m0/s1
InChIKeyKIJHVGRWSSJNRP-UDIDDNNKSA-N
XLogP5.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.72
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate
CID 102092138
benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate
CID 15392000
benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate
CID 102123621
benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate
CID 102123619
benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 15339572
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 4-[1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate
CID 12804719
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione
CID 101084726
benzyl (E)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]but-2-enoate
CID 70489460
benzyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10789943

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate (CID 102123620) is benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate is CC[C@H](C)[C@H]1[C@H](O[C@@H](CC(C)C)C(=O)OCc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate?
The InChIKey is KIJHVGRWSSJNRP-UDIDDNNKSA-N. The full InChI is InChI=1S/C26H43NO4Si/c1-10-19(4)22-23(24(28)27(22)32(8,9)26(5,6)7)31-21(16-18(2)3)25(29)30-17-20-14-12-11-13-15-20/h11-15,18-19,21-23H,10,16-17H2,1-9H3/t19-,21-,22-,23-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate?
benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate has a molecular weight of 461.72 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate is sourced from PubChem (CID 102123620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).