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

C24H31NO3S — CID 11796016

IUPAC(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESC[C@H]1O[C@@H](C(C)(C)C)OC(=O)[C@@H]1[C@H](CCc1ccccc1)Sc1ccccc1N
InChIInChI=1S/C24H31NO3S/c1-16-21(22(26)28-23(27-16)24(2,3)4)20(15-14-17-10-6-5-7-11-17)29-19-13-9-8-12-18(19)25/h5-13,16,20-21,23H,14-15,25H2,1-4H3/t16-,20+,21+,23-/m1/s1
InChIKeySKKGDCHULWPFJO-SBQCITLYSA-N
MW413.58 g/mol
LogP5.31
Rot. Bonds6

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

(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 11796016) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID11796016
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
SMILESC[C@H]1O[C@@H](C(C)(C)C)OC(=O)[C@@H]1[C@H](CCc1ccccc1)Sc1ccccc1N
InChIInChI=1S/C24H31NO3S/c1-16-21(22(26)28-23(27-16)24(2,3)4)20(15-14-17-10-6-5-7-11-17)29-19-13-9-8-12-18(19)25/h5-13,16,20-21,23H,14-15,25H2,1-4H3/t16-,20+,21+,23-/m1/s1
InChIKeySKKGDCHULWPFJO-SBQCITLYSA-N
XLogP5.31
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.31
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

Ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate
CID 42643698
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate
CID 71739138
(S)-3-(2-Aminophenylthio)-3-phenylpropanoic acid 1-(trifluoromethyl)-2,2,2-trifluoroethyl ester
CID 102440579
Ethyl 2-(2-amino-4-fluorophenyl)sulfanyl-2-phenylacetate
CID 106676882
Ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate
CID 106676912
Diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate
CID 12878946
Methyl 2-(2-aminophenyl)sulfanyl-3-phenylpropanoate
CID 68717950
5-(2-Aminophenyl)sulfanyl-1-phenylnonan-4-ol;hexanoic acid
CID 70413311
(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

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 11796016) is (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is C[C@H]1O[C@@H](C(C)(C)C)OC(=O)[C@@H]1[C@H](CCc1ccccc1)Sc1ccccc1N.
What is the InChIKey of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is SKKGDCHULWPFJO-SBQCITLYSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-16-21(22(26)28-23(27-16)24(2,3)4)20(15-14-17-10-6-5-7-11-17)29-19-13-9-8-12-18(19)25/h5-13,16,20-21,23H,14-15,25H2,1-4H3/t16-,20+,21+,23-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 413.58 g/mol, XLogP of 5.31, 6 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)sulfanyl-3-phenylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 11796016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).