(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one

C17H25NO3S — CID 10615918

IUPAC(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESC[C@H](Sc1ccccc1N)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C17H25NO3S/c1-10-14(15(19)21-16(20-10)17(3,4)5)11(2)22-13-9-7-6-8-12(13)18/h6-11,14,16H,18H2,1-5H3/t10-,11+,14+,16-/m1/s1
InChIKeyHVIWTCSDYKSZHL-PSHZPRKYSA-N
MW323.46 g/mol
LogP3.70
Rot. Bonds3

About (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one

(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 10615918) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID10615918
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESC[C@H](Sc1ccccc1N)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C17H25NO3S/c1-10-14(15(19)21-16(20-10)17(3,4)5)11(2)22-13-9-7-6-8-12(13)18/h6-11,14,16H,18H2,1-5H3/t10-,11+,14+,16-/m1/s1
InChIKeyHVIWTCSDYKSZHL-PSHZPRKYSA-N
XLogP3.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R,6R)-5-[(S)-(2-aminophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10500675
(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
(2R,5R,6R)-5-[(1R)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10787901
(2R,5R,6R)-5-[(1R)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10854458
(2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 11794503
(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 11796016
(2R,5R,6R)-5-[(1R)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 21588261
(2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-cyclohexylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 21588262
Methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate
CID 79391258
Propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate
CID 82095653
3-Methylbutyl 2-(2-aminophenyl)sulfanylpropanoate
CID 82095659

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 10615918) is (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is C[C@H](Sc1ccccc1N)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is HVIWTCSDYKSZHL-PSHZPRKYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-10-14(15(19)21-16(20-10)17(3,4)5)11(2)22-13-9-7-6-8-12(13)18/h6-11,14,16H,18H2,1-5H3/t10-,11+,14+,16-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 323.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 10615918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).