(3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid

C20H31NO5S — CID 72701317

IUPAC(3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid
SMILESCCCCCCCCC[C@@H]1C[C@H](C(=O)O)N(S(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C20H31NO5S/c1-3-4-5-6-7-8-9-10-17-15-19(20(22)23)21(26-17)27(24,25)18-13-11-16(2)12-14-18/h11-14,17,19H,3-10,15H2,1-2H3,(H,22,23)/t17-,19-/m1/s1
InChIKeyOVHYDJWLZWMBPU-IEBWSBKVSA-N
MW397.54 g/mol
LogP4.28
Rot. Bonds11

About (3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid

(3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid (PubChem CID 72701317) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is (3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid
PubChem CID72701317
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Name(3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid
SMILESCCCCCCCCC[C@@H]1C[C@H](C(=O)O)N(S(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C20H31NO5S/c1-3-4-5-6-7-8-9-10-17-15-19(20(22)23)21(26-17)27(24,25)18-13-11-16(2)12-14-18/h11-14,17,19H,3-10,15H2,1-2H3,(H,22,23)/t17-,19-/m1/s1
InChIKeyOVHYDJWLZWMBPU-IEBWSBKVSA-N
XLogP4.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid 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 (3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid?
The IUPAC name of (3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid (CID 72701317) is (3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid?
The canonical SMILES for (3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid is CCCCCCCCC[C@@H]1C[C@H](C(=O)O)N(S(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of (3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid?
The InChIKey is OVHYDJWLZWMBPU-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-3-4-5-6-7-8-9-10-17-15-19(20(22)23)21(26-17)27(24,25)18-13-11-16(2)12-14-18/h11-14,17,19H,3-10,15H2,1-2H3,(H,22,23)/t17-,19-/m1/s1.
What are the key properties of (3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid?
(3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid has a molecular weight of 397.54 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 72701317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).