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

C18H27NO3S — CID 101063880

IUPAC(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESCC[C@H](Sc1ccccc1N)C1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C18H27NO3S/c1-6-13(23-14-10-8-7-9-12(14)19)15-11(2)21-17(18(3,4)5)22-16(15)20/h7-11,13,15,17H,6,19H2,1-5H3/t11-,13+,15?,17-/m1/s1
InChIKeyRFCMFZQUKGRMSJ-OSFXTMMPSA-N
MW337.49 g/mol
LogP4.09
Rot. Bonds4

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

(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 101063880) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID101063880
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESCC[C@H](Sc1ccccc1N)C1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C18H27NO3S/c1-6-13(23-14-10-8-7-9-12(14)19)15-11(2)21-17(18(3,4)5)22-16(15)20/h7-11,13,15,17H,6,19H2,1-5H3/t11-,13+,15?,17-/m1/s1
InChIKeyRFCMFZQUKGRMSJ-OSFXTMMPSA-N
XLogP4.09
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.09
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

(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-[(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-[(1S)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10615918
Methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 10685286
(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
(3R)-3-[(S)-(2-aminophenyl)sulfanyl-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
CID 15471498
(2R,5R,6R)-5-[(1R)-1-(2-aminophenyl)sulfanylethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 21588261

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 101063880) is (2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is CC[C@H](Sc1ccccc1N)C1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of (2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is RFCMFZQUKGRMSJ-OSFXTMMPSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-6-13(23-14-10-8-7-9-12(14)19)15-11(2)21-17(18(3,4)5)22-16(15)20/h7-11,13,15,17H,6,19H2,1-5H3/t11-,13+,15?,17-/m1/s1.
What are the key properties of (2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 337.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 101063880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).