sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate

C16H19N2NaO8S — CID 23706504

IUPACsodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
SMILESCC1(C)OC[C@@H]([C@@H]2[C@H](NC(=O)OCc3ccccc3)C(=O)N2S(=O)(=O)[O-])O1.[Na+]
InChIInChI=1S/C16H20N2O8S.Na/c1-16(2)25-9-11(26-16)13-12(14(19)18(13)27(21,22)23)17-15(20)24-8-10-6-4-3-5-7-10;/h3-7,11-13H,8-9H2,1-2H3,(H,17,20)(H,21,22,23);/q;+1/p-1/t11-,12-,13+;/m0./s1
InChIKeyIQVFKHWAYUOJGL-GRMSKOJTSA-M
MW422.39 g/mol
LogP-2.89
Rot. Bonds5

About sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate

sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate (PubChem CID 23706504) has the molecular formula C16H19N2NaO8S and a molecular weight of 422.39 g/mol. Its IUPAC name is sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate.

Molecular Properties

Compound Namesodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
PubChem CID23706504
Molecular FormulaC16H19N2NaO8S
Molecular Weight422.39 g/mol
Exact Mass422.08
IUPAC Namesodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
SMILESCC1(C)OC[C@@H]([C@@H]2[C@H](NC(=O)OCc3ccccc3)C(=O)N2S(=O)(=O)[O-])O1.[Na+]
InChIInChI=1S/C16H20N2O8S.Na/c1-16(2)25-9-11(26-16)13-12(14(19)18(13)27(21,22)23)17-15(20)24-8-10-6-4-3-5-7-10;/h3-7,11-13H,8-9H2,1-2H3,(H,17,20)(H,21,22,23);/q;+1/p-1/t11-,12-,13+;/m0./s1
InChIKeyIQVFKHWAYUOJGL-GRMSKOJTSA-M
XLogP-2.89
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 5-2.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
The IUPAC name of sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate (CID 23706504) is sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate.
What is the SMILES notation for sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
The canonical SMILES for sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate is CC1(C)OC[C@@H]([C@@H]2[C@H](NC(=O)OCc3ccccc3)C(=O)N2S(=O)(=O)[O-])O1.[Na+].
What is the InChIKey of sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
The InChIKey is IQVFKHWAYUOJGL-GRMSKOJTSA-M. The full InChI is InChI=1S/C16H20N2O8S.Na/c1-16(2)25-9-11(26-16)13-12(14(19)18(13)27(21,22)23)17-15(20)24-8-10-6-4-3-5-7-10;/h3-7,11-13H,8-9H2,1-2H3,(H,17,20)(H,21,22,23);/q;+1/p-1/t11-,12-,13+;/m0./s1.
What are the key properties of sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate has a molecular weight of 422.39 g/mol, XLogP of -2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate is sourced from PubChem (CID 23706504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).