(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one

C17H23NO4S — CID 15471498

IUPAC(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
SMILESCC1(C)OC[C@@H]([C@@H](Sc2ccccc2N)[C@@H]2CCCOC2=O)O1
InChIInChI=1S/C17H23NO4S/c1-17(2)21-10-13(22-17)15(11-6-5-9-20-16(11)19)23-14-8-4-3-7-12(14)18/h3-4,7-8,11,13,15H,5-6,9-10,18H2,1-2H3/t11-,13-,15-/m0/s1
InChIKeyOUDCARJPJMTVDG-WHOFXGATSA-N
MW337.44 g/mol
LogP2.83
Rot. Bonds4

About (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one

(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one (PubChem CID 15471498) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one.

Molecular Properties

Compound Name(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
PubChem CID15471498
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
SMILESCC1(C)OC[C@@H]([C@@H](Sc2ccccc2N)[C@@H]2CCCOC2=O)O1
InChIInChI=1S/C17H23NO4S/c1-17(2)21-10-13(22-17)15(11-6-5-9-20-16(11)19)23-14-8-4-3-7-12(14)18/h3-4,7-8,11,13,15H,5-6,9-10,18H2,1-2H3/t11-,13-,15-/m0/s1
InChIKeyOUDCARJPJMTVDG-WHOFXGATSA-N
XLogP2.83
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one with MolForge

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Related Compounds

(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
CID 10497175
(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10520938
(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10594106
(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
CID 10782184
(2R,5R,6R)-5-[(1R)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10854458
(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
CID 15471497
(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 101063880
(2R,6R)-5-[(1R)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 101063881
(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 177597253
(2R,6R)-5-[(1R)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 177614067

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one?
The IUPAC name of (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one (CID 15471498) is (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one.
What is the SMILES notation for (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one?
The canonical SMILES for (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one is CC1(C)OC[C@@H]([C@@H](Sc2ccccc2N)[C@@H]2CCCOC2=O)O1.
What is the InChIKey of (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one?
The InChIKey is OUDCARJPJMTVDG-WHOFXGATSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-17(2)21-10-13(22-17)15(11-6-5-9-20-16(11)19)23-14-8-4-3-7-12(14)18/h3-4,7-8,11,13,15H,5-6,9-10,18H2,1-2H3/t11-,13-,15-/m0/s1.
What are the key properties of (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one?
(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one has a molecular weight of 337.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one is sourced from PubChem (CID 15471498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).