(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium

C28H49N3O6S — CID 14021128

IUPAC(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.C[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C12H14N2O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8-10(11(15)14(8)21(17,18)19)13-12(16)20-7-9-5-3-2-4-6-9/h5-16H2,1-4H3;2-6,8,10H,7H2,1H3,(H,13,16)(H,17,18,19)/q+1;/p-1/t;8-,10+/m.1/s1
InChIKeyOXRIILANARZVDB-KDTQFMJKSA-M
MW555.78 g/mol
LogP4.98
Rot. Bonds16

About (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium

(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium (PubChem CID 14021128) has the molecular formula C28H49N3O6S and a molecular weight of 555.78 g/mol. Its IUPAC name is (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium.

Molecular Properties

Compound Name(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
PubChem CID14021128
Molecular FormulaC28H49N3O6S
Molecular Weight555.78 g/mol
Exact Mass555.33
IUPAC Name(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.C[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C12H14N2O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8-10(11(15)14(8)21(17,18)19)13-12(16)20-7-9-5-3-2-4-6-9/h5-16H2,1-4H3;2-6,8,10H,7H2,1H3,(H,13,16)(H,17,18,19)/q+1;/p-1/t;8-,10+/m.1/s1
InChIKeyOXRIILANARZVDB-KDTQFMJKSA-M
XLogP4.98
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.78
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
The IUPAC name of (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium (CID 14021128) is (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium.
What is the SMILES notation for (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
The canonical SMILES for (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.C[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].
What is the InChIKey of (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
The InChIKey is OXRIILANARZVDB-KDTQFMJKSA-M. The full InChI is InChI=1S/C16H36N.C12H14N2O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8-10(11(15)14(8)21(17,18)19)13-12(16)20-7-9-5-3-2-4-6-9/h5-16H2,1-4H3;2-6,8,10H,7H2,1H3,(H,13,16)(H,17,18,19)/q+1;/p-1/t;8-,10+/m.1/s1.
What are the key properties of (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium has a molecular weight of 555.78 g/mol, XLogP of 4.98, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium is sourced from PubChem (CID 14021128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).