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

C28H49N3O7S — CID 14021106

IUPAC(2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CO)OCc1ccccc1
InChIInChI=1S/C16H36N.C12H14N2O7S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-6-9-10(11(16)14(9)22(18,19)20)13-12(17)21-7-8-4-2-1-3-5-8/h5-16H2,1-4H3;1-5,9-10,15H,6-7H2,(H,13,17)(H,18,19,20)/q+1;/p-1/t;9-,10+/m.1/s1
InChIKeyGTHUZGZKXVJVMX-MDOMKXGZSA-M
MW571.78 g/mol
LogP3.95
Rot. Bonds17

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

(2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium (PubChem CID 14021106) has the molecular formula C28H49N3O7S and a molecular weight of 571.78 g/mol. Its IUPAC name is (2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium.

Molecular Properties

Compound Name(2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
PubChem CID14021106
Molecular FormulaC28H49N3O7S
Molecular Weight571.78 g/mol
Exact Mass571.33
IUPAC Name(2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CO)OCc1ccccc1
InChIInChI=1S/C16H36N.C12H14N2O7S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-6-9-10(11(16)14(9)22(18,19)20)13-12(17)21-7-8-4-2-1-3-5-8/h5-16H2,1-4H3;1-5,9-10,15H,6-7H2,(H,13,17)(H,18,19,20)/q+1;/p-1/t;9-,10+/m.1/s1
InChIKeyGTHUZGZKXVJVMX-MDOMKXGZSA-M
XLogP3.95
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.78
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
The IUPAC name of (2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium (CID 14021106) is (2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium.
What is the SMILES notation for (2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
The canonical SMILES for (2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C(N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CO)OCc1ccccc1.
What is the InChIKey of (2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
The InChIKey is GTHUZGZKXVJVMX-MDOMKXGZSA-M. The full InChI is InChI=1S/C16H36N.C12H14N2O7S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-6-9-10(11(16)14(9)22(18,19)20)13-12(17)21-7-8-4-2-1-3-5-8/h5-16H2,1-4H3;1-5,9-10,15H,6-7H2,(H,13,17)(H,18,19,20)/q+1;/p-1/t;9-,10+/m.1/s1.
What are the key properties of (2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium?
(2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium has a molecular weight of 571.78 g/mol, XLogP of 3.95, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(hydroxymethyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium is sourced from PubChem (CID 14021106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).