benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate

C30H40N2O4SSi — CID 102123619

IUPACbenzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate
SMILESCC(C)C[C@H]1[C@H](O[C@@H](Cc2nc3ccccc3s2)C(=O)OCc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H40N2O4SSi/c1-20(2)17-23-27(28(33)32(23)38(6,7)30(3,4)5)36-24(29(34)35-19-21-13-9-8-10-14-21)18-26-31-22-15-11-12-16-25(22)37-26/h8-16,20,23-24,27H,17-19H2,1-7H3/t23-,24-,27-/m0/s1
InChIKeyRHYRXOKTGNZRKJ-DPZBCOQUSA-N
MW552.81 g/mol
LogP6.60
Rot. Bonds10

About benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate

benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate (PubChem CID 102123619) has the molecular formula C30H40N2O4SSi and a molecular weight of 552.81 g/mol. Its IUPAC name is benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate
PubChem CID102123619
Molecular FormulaC30H40N2O4SSi
Molecular Weight552.81 g/mol
Exact Mass552.25
IUPAC Namebenzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate
SMILESCC(C)C[C@H]1[C@H](O[C@@H](Cc2nc3ccccc3s2)C(=O)OCc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H40N2O4SSi/c1-20(2)17-23-27(28(33)32(23)38(6,7)30(3,4)5)36-24(29(34)35-19-21-13-9-8-10-14-21)18-26-31-22-15-11-12-16-25(22)37-26/h8-16,20,23-24,27H,17-19H2,1-7H3/t23-,24-,27-/m0/s1
InChIKeyRHYRXOKTGNZRKJ-DPZBCOQUSA-N
XLogP6.60
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate
CID 102123620
benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate
CID 102123621
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
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 15339572
benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70088060
benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55936649
benzyl 4-[1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate
CID 12804719
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 7133814
1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408417
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate?
The IUPAC name of 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) is benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate.
What is the SMILES notation for benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate?
The canonical SMILES for benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate is CC(C)C[C@H]1[C@H](O[C@@H](Cc2nc3ccccc3s2)C(=O)OCc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate?
The InChIKey is RHYRXOKTGNZRKJ-DPZBCOQUSA-N. The full InChI is InChI=1S/C30H40N2O4SSi/c1-20(2)17-23-27(28(33)32(23)38(6,7)30(3,4)5)36-24(29(34)35-19-21-13-9-8-10-14-21)18-26-31-22-15-11-12-16-25(22)37-26/h8-16,20,23-24,27H,17-19H2,1-7H3/t23-,24-,27-/m0/s1.
What are the key properties of benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate?
benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate has a molecular weight of 552.81 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate is sourced from PubChem (CID 102123619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).