(2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate

C30H31N2O10S- — CID 23259078

About (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate

(2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate (PubChem CID 23259078) has the molecular formula C30H31N2O10S- and a molecular weight of 611.65 g/mol. Its IUPAC name is (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate.

Molecular Properties

• Compound Name: (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
• PubChem CID: 23259078
• Molecular Formula: C30H31N2O10S-
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.17
• IUPAC Name: (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
• SMILES: C[C@H](OC(=O)N(Cc1ccccc1)OCc1ccccc1)[C@@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-]
• InChI: InChI=1S/C30H32N2O10S/c1-21(42-30(35)39-19-24-14-8-4-9-15-24)26-27(32(28(26)33)43(36,37)38)22(2)41-29(34)31(18-23-12-6-3-7-13-23)40-20-25-16-10-5-11-17-25/h3-17,21-22,26-27H,18-20H2,1-2H3,(H,36,37,38)/p-1/t21-,22+,26-,27-/m1/s1
• InChIKey: WAQPOKRESNCEIN-JRAXSAEOSA-M
• XLogP: 4.17
• TPSA: 151.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate?

The IUPAC name of (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate (CID 23259078) is (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate.

What is the SMILES notation for (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate?

The canonical SMILES for (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate is C[C@H](OC(=O)N(Cc1ccccc1)OCc1ccccc1)[C@@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].

What is the InChIKey of (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate?

The InChIKey is WAQPOKRESNCEIN-JRAXSAEOSA-M. The full InChI is InChI=1S/C30H32N2O10S/c1-21(42-30(35)39-19-24-14-8-4-9-15-24)26-27(32(28(26)33)43(36,37)38)22(2)41-29(34)31(18-23-12-6-3-7-13-23)40-20-25-16-10-5-11-17-25/h3-17,21-22,26-27H,18-20H2,1-2H3,(H,36,37,38)/p-1/t21-,22+,26-,27-/m1/s1.

What are the key properties of (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate?

(2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate has a molecular weight of 611.65 g/mol, XLogP of 4.17, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[(1S)-1-[benzyl(phenylmethoxy)carbamoyl]oxyethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate is sourced from PubChem (CID 23259078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).