(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium

C34H63N3O7SSi — CID 66552854

IUPAC(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H28N2O7SSi.C16H36N/c1-18(2,3)29(4,5)27-12-14-15(16(21)20(14)28(23,24)25)19-17(22)26-11-13-9-7-6-8-10-13;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h6-10,14-15H,11-12H2,1-5H3,(H,19,22)(H,23,24,25);5-16H2,1-4H3/q;+1/p-1/t14-,15+;/m1./s1
InChIKeyRMASGMUKFHALFD-LIOBNPLQSA-M
MW686.05 g/mol
LogP6.98
Rot. Bonds19

About (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium

(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium (PubChem CID 66552854) has the molecular formula C34H63N3O7SSi and a molecular weight of 686.05 g/mol. Its IUPAC name is (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium.

Molecular Properties

Compound Name(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
PubChem CID66552854
Molecular FormulaC34H63N3O7SSi
Molecular Weight686.05 g/mol
Exact Mass685.42
IUPAC Name(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H28N2O7SSi.C16H36N/c1-18(2,3)29(4,5)27-12-14-15(16(21)20(14)28(23,24)25)19-17(22)26-11-13-9-7-6-8-10-13;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h6-10,14-15H,11-12H2,1-5H3,(H,19,22)(H,23,24,25);5-16H2,1-4H3/q;+1/p-1/t14-,15+;/m1./s1
InChIKeyRMASGMUKFHALFD-LIOBNPLQSA-M
XLogP6.98
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.05
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
The IUPAC name of (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium (CID 66552854) is (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium.
What is the SMILES notation for (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
The canonical SMILES for (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
The InChIKey is RMASGMUKFHALFD-LIOBNPLQSA-M. The full InChI is InChI=1S/C18H28N2O7SSi.C16H36N/c1-18(2,3)29(4,5)27-12-14-15(16(21)20(14)28(23,24)25)19-17(22)26-11-13-9-7-6-8-10-13;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h6-10,14-15H,11-12H2,1-5H3,(H,19,22)(H,23,24,25);5-16H2,1-4H3/q;+1/p-1/t14-,15+;/m1./s1.
What are the key properties of (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium has a molecular weight of 686.05 g/mol, XLogP of 6.98, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium is sourced from PubChem (CID 66552854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).