(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'}

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

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

Launch Full Analysis

Related Compounds

benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate
CID 135075839
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 175563990
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084

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).