(4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid

C13H15NO7S — CID 170982910

IUPAC(4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid
SMILESC[C@H]1COS(C(=O)O)(C(=O)O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO7S/c1-9-7-21-22(12(16)17,13(18)19)14(9)11(15)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyKOJLPWPHRQPTLX-VIFPVBQESA-N
MW329.33 g/mol
LogP3.03
Rot. Bonds2

About (4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid

(4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid (PubChem CID 170982910) has the molecular formula C13H15NO7S and a molecular weight of 329.33 g/mol. Its IUPAC name is (4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid.

Molecular Properties

Compound Name(4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid
PubChem CID170982910
Molecular FormulaC13H15NO7S
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC Name(4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid
SMILESC[C@H]1COS(C(=O)O)(C(=O)O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO7S/c1-9-7-21-22(12(16)17,13(18)19)14(9)11(15)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyKOJLPWPHRQPTLX-VIFPVBQESA-N
XLogP3.03
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid?
The IUPAC name of (4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid (CID 170982910) is (4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid.
What is the SMILES notation for (4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid?
The canonical SMILES for (4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid is C[C@H]1COS(C(=O)O)(C(=O)O)N1C(=O)OCc1ccccc1.
What is the InChIKey of (4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid?
The InChIKey is KOJLPWPHRQPTLX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO7S/c1-9-7-21-22(12(16)17,13(18)19)14(9)11(15)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid?
(4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid has a molecular weight of 329.33 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3-phenylmethoxycarbonyloxathiazolidine-2,2-dicarboxylic acid is sourced from PubChem (CID 170982910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).