sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate

C12H13N2NaO6S — CID 23681075

IUPACsodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
SMILESC[C@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H14N2O6S.Na/c1-8-10(11(15)14(8)21(17,18)19)13-12(16)20-7-9-5-3-2-4-6-9;/h2-6,8,10H,7H2,1H3,(H,13,16)(H,17,18,19);/q;+1/p-1/t8-,10-;/m0./s1
InChIKeyBMYBDWQGLWRGGZ-GNAZCLTHSA-M
MW336.30 g/mol
LogP-3.02
Rot. Bonds4

About sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate

sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate (PubChem CID 23681075) has the molecular formula C12H13N2NaO6S and a molecular weight of 336.30 g/mol. Its IUPAC name is sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate.

Molecular Properties

Compound Namesodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
PubChem CID23681075
Molecular FormulaC12H13N2NaO6S
Molecular Weight336.30 g/mol
Exact Mass336.04
IUPAC Namesodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
SMILESC[C@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H14N2O6S.Na/c1-8-10(11(15)14(8)21(17,18)19)13-12(16)20-7-9-5-3-2-4-6-9;/h2-6,8,10H,7H2,1H3,(H,13,16)(H,17,18,19);/q;+1/p-1/t8-,10-;/m0./s1
InChIKeyBMYBDWQGLWRGGZ-GNAZCLTHSA-M
XLogP-3.02
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-3.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
The IUPAC name of sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate (CID 23681075) is sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate.
What is the SMILES notation for sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
The canonical SMILES for sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate is C[C@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
The InChIKey is BMYBDWQGLWRGGZ-GNAZCLTHSA-M. The full InChI is InChI=1S/C12H14N2O6S.Na/c1-8-10(11(15)14(8)21(17,18)19)13-12(16)20-7-9-5-3-2-4-6-9;/h2-6,8,10H,7H2,1H3,(H,13,16)(H,17,18,19);/q;+1/p-1/t8-,10-;/m0./s1.
What are the key properties of sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate?
sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate has a molecular weight of 336.30 g/mol, XLogP of -3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate is sourced from PubChem (CID 23681075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).