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

C22H27NO3S — CID 11794503

IUPAC(2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-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](Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C22H27NO3S/c1-14-18(20(24)26-21(25-14)22(2,3)4)19(15-10-6-5-7-11-15)27-17-13-9-8-12-16(17)23/h5-14,18-19,21H,23H2,1-4H3/t14-,18+,19+,21-/m1/s1
InChIKeyYKUMLEXLIKYYJQ-XPKQXGJGSA-N
MW385.53 g/mol
LogP5.05
Rot. Bonds4

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

(2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (PubChem CID 11794503) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
PubChem CID11794503
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name(2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-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](Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C22H27NO3S/c1-14-18(20(24)26-21(25-14)22(2,3)4)19(15-10-6-5-7-11-15)27-17-13-9-8-12-16(17)23/h5-14,18-19,21H,23H2,1-4H3/t14-,18+,19+,21-/m1/s1
InChIKeyYKUMLEXLIKYYJQ-XPKQXGJGSA-N
XLogP5.05
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.05
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-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one (CID 11794503) is (2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-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](Sc1ccccc1N)c1ccccc1.
What is the InChIKey of (2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
The InChIKey is YKUMLEXLIKYYJQ-XPKQXGJGSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-14-18(20(24)26-21(25-14)22(2,3)4)19(15-10-6-5-7-11-15)27-17-13-9-8-12-16(17)23/h5-14,18-19,21H,23H2,1-4H3/t14-,18+,19+,21-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one?
(2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one has a molecular weight of 385.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-5-[(R)-(2-aminophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 11794503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).