(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

C12H14N2O6S — CID 11120590

IUPAC(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESC[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C12H14N2O6S/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)/t8-,10+/m1/s1
InChIKeyWSEXZMQCIOWBAE-SCZZXKLOSA-N
MW314.32 g/mol
LogP0.31
Rot. Bonds4

About (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid

(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (PubChem CID 11120590) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
PubChem CID11120590
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
SMILESC[C@@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C12H14N2O6S/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)/t8-,10+/m1/s1
InChIKeyWSEXZMQCIOWBAE-SCZZXKLOSA-N
XLogP0.31
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The IUPAC name of (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid (CID 11120590) is (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
The canonical SMILES for (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is 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-sulfonic acid?
The InChIKey is WSEXZMQCIOWBAE-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H14N2O6S/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)/t8-,10+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid?
(2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid has a molecular weight of 314.32 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid is sourced from PubChem (CID 11120590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).